标题: 求助，牵引力模拟准备mdp文件的pull设置出现问题 [打印本页] 作者Author: 小土豆 时间: 2020-4-3 12:42 标题: 求助，牵引力模拟准备mdp文件的pull设置出现问题 ERROR 1 [file pull.mdp]:
When the maximum distance from a pull group reference atom to other atoms
in the group is larger than 0.5 times half the box size a centrally
placed atom should be chosen as pbcatom. Pull group 2 is larger than that
and does not have a specific atom selected as reference atom.
Pull group natoms pbc atom distance at start reference at t=0
1 221 111
2 128 8683 4.078 nm 4.078 nm
