WebI want to relax one crystal unit to get its crystal parameters by using "fix 1 all box/relax iso 0.0 vmax 0.001" and fix the y parameter at the same time. WebID, group-ID are documented in fix command; box/relax = style name of this fix command; one or more keyword value pairs may be appended keyword = iso or aniso or tri or x or y …
【LAMMPS翻译系列】minimize命令 - 我爱搜集网
WebDec 4, 2013 · fix命令为一组原子施加fix约束。 使用语法 fix ID group-ID style args. ID = fix命令的ID; group-ID = 该fix命令所作用的原子组的ID; style = fix类型名(最下有列 … WebThe fix box/relax command can be used to apply an external pressure to the simulation box and allow it to shrink/expand during the minimization. Only a few other fixes (typically those that add forces) are invoked during minimization. See the doc pages for individual fix commands to see which ones are relevant. Current examples of fixes that ... earth entertainment toys
科学网—fix 命令介绍 - 周龙的博文
WebSome techniques that seem to help are (a) use the “min_modify line quadratic” option when minimizing with box relaxations, (b) minimize several times in succession if need be, to drive the pressure closer to the target pressure, (c) relax the atom positions before … Weblangevin是fix命令的类型名. Tstart, Tstop是在模拟开始和结束所设定的温度(采用温度单位). Tstart可以设置为一个变量(后续进行说明). damp是阻尼参数(采用时间单位). seed是用来创建白噪音的种子数(正整数). 可以不添加或者添加其他关键词对. 关键词有 ... http://blog.sina.com.cn/s/blog_876bd4830101l9d1.html ctfshow feng