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class="iname">不畏浮云</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">想算一下有机分子的HOMO和LUMO，也有高性能服务器，但是不太熟悉操作流程，可有大神愿意指点一下，可有偿，谢谢。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14835159.html" target="_blank">关于DMOL3设置问题</a></h3> <a href="https://muchong.com/html/202106/14835159.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0618/bw178h26365413_1624001920_970.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=26365413" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">愤怒的小y</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >建了个V2O5-WO3-TiO2模型现在进行结构优化，W是+6价那整个模型是不是就是+1价，那DMOL3中的charge是不是就要把0改成1，还有这个设置列表里的spin... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14836405.html" target="_blank">cif文件导入MS后原子间成键的问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=7956329" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/49/ce/7956329_1624115691.png"> </div> <div class="iname">番茄龙利鱼</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">下载网上优化好的硫化铜结构cif文件(是六方晶系)，导入MS后，只有原子没有成键，于是点Calculatebonds，但是显示的成键比较乱，每个Cu和S原子都连有6个键，和网上原本的成键结构很不一样，请问这是怎么回事啊？图请见二楼，左为原结构，右为导入ms生成... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>300</span> </li> <li> <i class="iconfont icon-comment"></i><span>6</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14836620.html" target="_blank">MS中COF材料晶体模型的结构优化问题</a></h3> <a href="https://muchong.com/html/202106/14836620.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0620/w99h5291476_1624157306_794.png.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=5291476" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">lcfseu</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >各位大神，小弟在materialsstudio中建立了一个模型，含有四苯乙烯单体，在使用forcite模块进行结构优化后发现结构变形的很厉害，跟论文中的相差甚远，也尝试使... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>550</span> </li> <li> <i class="iconfont icon-comment"></i><span>11</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14842201.html" target="_blank">请教高手这个可以用 lammps计算吗，是不是要在lanmmps里编程进行机器学习？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=969118" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">大力2010</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">“在精确的量子力学计算上训练原子机器学习模型，以此可用来描述10万个原子（10nm长度尺度）体系的液态非晶和非晶-非晶转变，预测结构、稳定性和电子性质。利用更广泛的间隙分子动力学（GAP-MD），模拟了一个包含100,000个硅原子的系统，以解决各种结构跃迁的... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14842921.html" target="_blank">求助：lammps模拟出现错误“All pair coeffs are not set”</a></h3> <a href="https://muchong.com/html/202106/14842921.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0625/w460h23577820_1624627759_868.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=23577820" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">半寸日光</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >请问一下，lammps进行WC/C界面模拟，使用了两种tersoff势，出现错误“Allpaircoeffsarenotset”，没有改合适，这个应该怎么修改？ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>300</span> </li> <li> <i class="iconfont icon-comment"></i><span>6</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14846678.html" target="_blank">MS从哪可以找出二维密度分布信息</a></h3> <a href="https://muchong.com/html/202106/14846678.html" target="_blank"> <div class="img_wrap"> <img src="//emuchvimg.oss-cn-qingdao.aliyuncs.com/img/2021/0629/bw133h14782368_1624975098_544.jpg.thumb.jpg" > </div> </a> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=14782368" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/24/ad/14782368_1595987223.jpg"> </div> <div class="iname">大盼盼哈哈</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="p" >如图所示，MS可以计算某个面某种原子的二维密度值吗？怎么求呢，谢谢。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>1100</span> </li> <li> <i class="iconfont icon-comment"></i><span>22</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202106/14848032.html" target="_blank">关于结构优化中external pressure的含义</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=26239152" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">刘星雨0120</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">采用MS中forcite模块的结构优化(Geometryoptimization)中的externalpressure,这个应该是施加的外界压力吧，那么这个压力是什么形式，方向是从哪个轴到哪个轴，求助大神，希望可以后期交流，有红包答谢。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14854540.html" target="_blank">MS对构建的蒙脱石超胞用QEq计算电荷报错，该怎么解决呢？谢谢！</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=21208170" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">槛外人01</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">构建蒙脱石后，采用UFF力场，Qeq算法来对其进行优化，然后就出现报错了。??Thisperiodicsystembearsanetcharge(-64.000000e)andtheQEqcalculationcannotbeperformed.Thisper... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>450</span> </li> <li> <i class="iconfont icon-comment"></i><span>9</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14865434.html" target="_blank">请教大家，如何得到键角分布函数及桥氧、非桥氧、自由氧的数量</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=21917428" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">1134336264</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">本人刚接触分子动力学模拟不久，想请教各位老师，如何能够得到键角分布函数，以及桥氧、非桥氧、自由氧的数量呢，如果涉及到编程脚本，非常希望您能够将脚本发给我，这是我的邮箱442202824qq.com，真的非常感谢您！ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14865730.html" target="_blank">DMOL3计算吸附位</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=20163474" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/f3/48/20163474_1604906541.jpg"> </div> <div class="iname">qianyunjiu</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">使用DMOL3模块计算MOFs中有机配体对二甲苯的吸附，想问一下如何确定的吸附位点，我目前是直接把二甲苯模型copy到有机配体附近，然后进行结构优化，但计算失败。想问一下大佬们是什么原因，或者是不可以这样算。输入文件、输出文件的末尾部分如下：输入文件：#Tas... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>250</span> </li> <li> <i class="iconfont icon-comment"></i><span>5</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14873217.html" target="_blank">MD simulation之后处理ovito中遇到的问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=26370323" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">HJieY</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">前辈们，朋友们：你们好！我的研究方向是采用分子动力学模拟硬脆性材料在纳米加工中的材料去除机理及变形行为。最近在采用ovito尝试对模拟结果进行后处理时，出现了一些问题不知如何解决，特别希望热心的虫友可以为我释惑。问题如下：1、在ovito中进行配位数分析，在视... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>400</span> </li> <li> <i class="iconfont icon-comment"></i><span>8</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202107/14878529.html" target="_blank">请问有用lammps做蛋白质模拟的小伙伴吗？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=23599110" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">jackyyyy</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">有些关于处理数据的问题想要请教一下或者有相关方向的也可以交流一下 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14883703.html" target="_blank">一水硬铝石几何优化之后矿层变形了</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=9828529" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/qqapp/1104753073/2827CF4D7E68D3EB359EBDD9FA99F967/40"> </div> <div class="iname">哦_哦</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">求问:一水硬铝石几何优化用的pcff-interface_v1_5charges用forcefieldassigned然后几何优化十二胺作用于一水硬铝石上，优化之后矿层变形了。感谢各位大佬 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>850</span> </li> <li> <i class="iconfont icon-comment"></i><span>17</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14885579.html" target="_blank">Autodock分子对接问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=23279446" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">linhuikang</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">大家好，我使用autodockvina进行分子对接，随后使用pymol进行可视化处理，发现两个软件显示的氢键数量有所不同，pymol会多上1-2个氢键，请问这是什么原因呢？ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>350</span> </li> <li> <i class="iconfont icon-comment"></i><span>7</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14886342.html" target="_blank">有人会模拟出熔融的硅溶液吗</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=10406795" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">乐奏球</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">请问有老师会模拟熔融的硅和铬的混合溶液吗？会模拟熔融的硅溶液也行，我平时用的软件是materialstudio和LAMMPS，可以做出来溶液吗 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>450</span> </li> <li> <i class="iconfont icon-comment"></i><span>9</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14889165.html" target="_blank">Materials studio脚本学习</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=3689648" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">天天进步啊</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">有不会用materialsstudio写perl脚本的可以找我，以下是我的代码仓库'https://gitee.com/raow/materials-studio-script/tree/master'--------------------------小木虫... </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>2100</span> </li> <li> <i class="iconfont icon-comment"></i><span>42</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14892883.html" target="_blank">focite动力学模拟</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=24997002" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">i799</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">显示指定的参数已超过有效值的范围 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14894469.html" target="_blank">乙烷的基频兼并数据</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=5351864" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/78/fa/5351864_1590419180.jpg"> </div> <div class="iname">学员4fjhiU</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">已经查到了乙烷的基频数据，但是没有找到基频兼并数据。不是专门做这个的，有可能翻到了识别不出来 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>450</span> </li> <li> <i class="iconfont icon-comment"></i><span>9</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14910602.html" target="_blank">关于clayff和uff力场的联合使用</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=21208170" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">槛外人01</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">我想做氧化铋在蒙脱石夹层的作用机理，蒙脱石用的clayff力场，但是没有氧化铋的力场参数，所以也需要用uff力场，那怎么把两个力场联合起来使用呢？有没有遇到过这个问题的小伙伴，一起探讨一下 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>800</span> </li> <li> <i class="iconfont icon-comment"></i><span>16</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202108/14915076.html" target="_blank">lammps模拟水蒸气凝结时，nvt系统控温，然后改成nve系综后，水温开始下降</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=3701611" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">Myprayert</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">各位老师，我用lammps模拟水蒸气凝结时，先用nvt系统对水蒸气控温，然后改成nve系综后，水温开始下降，一路下降到80多K，并且还有下降的趋势，请问这个应该如何解决，十分感谢各位老师 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>200</span> </li> <li> <i class="iconfont icon-comment"></i><span>4</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14919147.html" target="_blank">计算有限元微Gh55255-</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=27042922" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">guohua010</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">有没有计算有限元，分子动力学模拟，等领悟的计算老师。中介勿扰。 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14919502.html" target="_blank">求Discovery Studio 4.0安装包及教程，感激不尽</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=1629399" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://muchongavatar.xmcimg.com/data/avatar/75/e3/1629399.jpg"> </div> <div class="iname">yangjiepanda</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">求DiscoveryStudio4.0安装包及教程，感激不尽 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>350</span> </li> <li> <i class="iconfont icon-comment"></i><span>7</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14919865.html" target="_blank">求一个叶腊石cif文件</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=26459281" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">hyfishere</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">直接从网站下载的cif文件羟基氧，缺少氢原子，谁有完整版的吗，想知道怎么添加这个H的坐标呢 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>800</span> </li> <li> <i class="iconfont icon-comment"></i><span>16</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14921219.html" target="_blank">Materials studio 分子动力学后怎么样显示离子和水之间的键呢，有什么方法可以做到？</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=10668155" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="http://thirdqq.qlogo.cn/qqapp/1104753073/1A4E6C9F22AE3125BF032DFE80578770/40"> </div> <div class="iname">yuhons</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">下图是文献中的动力学图片，其中有锌离子和水的配位键，我用ms算的分子动力学的结果里面离子和水之间没有显示成键。有什么方法可以显示出这个键吗呢，ms可以吗，或者那个软件可以？ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>150</span> </li> <li> <i class="iconfont icon-comment"></i><span>3</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14923311.html" target="_blank">有偿求助alphafold2安装！</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=3743144" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="https://muchongimg.xmcimg.com/oss2/avatar/66/57/3743144_1542242314.jpg"> </div> <div class="iname">fengrui826</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">服务器配置完全合适，但是没有root权限。有偿求助alphafold2安装，希望有大神能给予帮助。谢谢！ </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>900</span> </li> <li> <i class="iconfont icon-comment"></i><span>18</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14924554.html" target="_blank">导入了一个晶体，建立晶胞的时候晶群发生了改变，求教</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=9981745" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">豆大魔王</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">刚导入的时候是C1群，后面cleavesurface，建了真空层之后，为什么变成P1群了？这个对后续计算有影响吗？如何改回C1群？刚学的小白，求大神们告知，非常感谢 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>250</span> </li> <li> <i class="iconfont icon-comment"></i><span>5</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14925974.html" target="_blank">快帮帮孩子吧，这种中空的原子是用什么软件显示的</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=17982395" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">排盘小黄瓜</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">快帮帮孩子吧，这种中空的原子是用什么软件显示的 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>250</span> </li> <li> <i class="iconfont icon-comment"></i><span>5</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14930828.html" target="_blank">MS初始速度random和current选择问题</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=24997002" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">i799</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">我在退火时初始速度选random，之后的第一次动力学计算时选random还是current </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div><div class="list_item clearfix"> <h3 class="ititle"><a href="https://muchong.com/html/202109/14932054.html" target="_blank">分子动力学建模之后是否需要优化晶胞，晶胞变形有无影响</a></h3> <div class="icontent"> <a href="https://muchong.com/bbs/space.php?uid=24997002" target="_blank"> <div class="iuser"> <div class="avatar"> <img src="//muchongimg.xmcimg.com/data/emuch_bbs_images/app/noavatar.png"> </div> <div class="iname">i799</div> <div class="imotto"></div> </div> </a> <div class="itext"> <div class="nop">ms分子动力学弛豫过程选择优化晶胞后，晶胞变形，这对之后的结果有什么影响吗，建模之后需要优化晶胞吗 </div> </div> <div class="iother clearfix"> <a href="" target="_blank"><span class="board_name">分子模拟</span></a> <ul> <li> <i class="iconfont icon-view"></i><span>500</span> </li> <li> <i class="iconfont icon-comment"></i><span>10</span> </li> </ul> </div> </div> </div> </div> <div class="page ui-pagination"> <ul><li class="goLast"><a>10293</a></li><li class="curPage">1</li><li class="pageTo" ><a href="/html/f322_2.html" pageto="2">2</a></li><li class="pageTo" ><a href="/html/f322_3.html" pageto="3">3</a></li><li class="pageTo" ><a href="/html/f322_4.html" pageto="4">4</a></li><li class="pageTo" ><a href="/html/f322_5.html" pageto="5">5</a></li><li class="pageTo" ><a href="/html/f322_6.html" pageto="6">6</a></li><li class="pageTo"><a href="/html/f322_2.html" >&rsaquo;&rsaquo;</a></li><li class="pageto"><a href="/html/f322_344.html">... 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