（2）在运行的过程中出现了这样的一个报错： Pull group 1 has atoms at a distance larger than ...
reference_group=pull_group0 (下文中参考组指的就是pull_group0) group_1=pull_group1 group_2=pull_group2... pos1/afm_init1=pull_init1 (与pull_geometry有关) afm_dir1=pull_vec1 (与pull_geometry有关) afm_rate1=pull_rate1 ngroups=pull_ngroups (二者数目皆不包含group0) k1/afm_k1=pull...
下三个方向的石墨烯，对最上层施加力F，压缩中间的聚合物以形成四面平整的壁面结构，但是在进行pull时...
2、“设定了一个离子通道蛋白A,和一个离子B，想让B 通过pull的umbrella模式通过通道A”如果是我，我...
1。调整好在一定条件下的水分子的参数2。在模拟器的各个组分上保持一个恒定的温度和压力，Brendsen耦合算法分别用于 每个组件在0.1和0.5ps张弛速度的系统3。在测试计算时各组成部分保持一个恒定的温度和压力。
pdf里面有些地方没写详细，补充了进去 附件里有做好的这个教程的movie [Last edited by gromacs on ...
Add a 👍 reaction to pull requests you find important. gromacs: 2024 -> 2024.1 1eaa9f5 ofborg bot requested a review from sheepforce May 13, 2024 17:06 ofborg bot added 11.by: package-maintainer 10.rebuild-darwin: 1-10 10.rebuild-linux: 1-10 labels May 13, 2024 View details...
BrewTestBot added this pull request to the merge queue Aug 29, 2024 View details Merged via the queue into master with commit 2f6bffd Aug 29, 2024 15 checks passed BrewTestBot deleted the bump-gromacs-2024.3 branch August 29, 2024 17:14 Sign up for free to join this conversation on...
pull = umbrella pull_geometry = direction maybe position is more what I want? Due to indentation, I read position option as if it belongs to cylinder option in gromacs 4.0 manual. :-) pull_dim = N N Y pull_start = yes pull_ngroups = 1 ...
在进行第五步运行牵引模拟时gmx grompp -f md_pull.mdp -c npt.gro -p topol.top -n index.ndx...