The number of positions to be merged are not compatible 同样的命令在另一个体系的文件夹中却可以...
计算两组多个原子对之间的距离以及它们各自的平均距离。 pymol或者写脚本都可以,但是gmx计算非常快。 先在index.ndx 中加入如下格式的原子序号配对信息: [ dist1 ]2 403 414 4232 9833 99[ dist2 ]36 2837 2938 30 gmx distance -s new.pdb -f md_pbcfit_all_new.xtc -n index.ndx -oav -oall...
2）利用gmx rdf 命令，40个分子B组成的团簇，如果计算其B分子上的某个原子C相对于团簇质心的rdf如何弄...
建议参加我们4月在广州举办的GROMACS培训班系统学习一下：http://muchong.com/bbs/viewthread.php?tid=...
gmx sasa computes solvent accessible surface areas. See Eisenhaber F, Lijnzaad P, Argos P, Sander C, & Scharf M (1995) J. Comput. Chem.
Re: [gmx-users] Converting a tpr file to an older version of gromacs Mariem Ghoula [gmx-users] Concatenating trajectories Pandya, Akash Re: [gmx-users] Concatenating trajectories Qinghua Liao Re: [gmx-users] Concatenating trajectories Mark Abraham ...
I am trying to do a simulation with distance restraints for the Zn-His(NE2)atoms in a peptide, but the distances are not kept to what I want them to be. Why? I have added this in my topology.top: ; Include Position restraint file ...
gmx clustsize computes the size distributions of molecular/atomic clusters in the gas phase. The output is given in the form of an .xpm file.
maintainer media .travis.yml CMakeLists.txt COPYING DISCLAIMER HOWTO IntrinsicProfilesNutshell.md README.md TUTORIAL.md gmx_dump_vir.cpp gmx_itim.cpp Latest commit Marcello-Sega ... Jul 29, 2016 17c174c·Jul 29, 2016Jul 29, 2016
gmx cluster [-f[<.xtc/.trr/...>]] [-s[<.tpr/.gro/...>]] [-n[<.ndx>]] [-dm[<.xpm>]] [-om[<.xpm>]] [-o[<.xpm>]] [-g[<.log>]] [-dist[<.xvg>]] [-ev[<.xvg>]] [-conv[<.xvg>]] [-sz[<.xvg>]] [-tr[<.xpm>]] [-ntr[<.xvg>]] [-clid[<.xvg>...