在用2个命令行版了

花泥

一个正常,一个抓了FAHCORE65,显示这些,是什么意思?

[02:18:15] - Dynamic steps required: 2500000
[02:18:15]
[02:18:15] Writing local files:
[02:18:15]
[02:18:15] parameters          work/wudata_02.prm
[02:18:15] - Writing "work/wudata_02.key": (overwrite) successful.
[02:18:15] - Writing "work/wudata_02.xyz": (overwrite) successful.
[02:18:16] - Writing "work/wudata_02.prm": (overwrite) successful.
[02:18:17] - Writing "work/wudata_02.key": (append) successful.
[02:18:17]
[02:18:17] PROJECT="work/wudata_02", NSTEPS=2500000, DT=2.0000, DTDUMP=100.000000, TEMP=296.00
[02:18:17] TINKER: Software Tools for Molecular Design
[02:18:17] Version 3.8  October 2000
[02:18:17] Copyright (c)  Jay William Ponder 1990-2000
[02:18:17] portions Copyright (c)  Michael Shirts 2001
[02:18:17] portions Copyright (c)  Vijay S Pande 2001

花泥

配置的时候还是有些设置的含义没搞清楚

nature

只要分别放在不同的文件夹里，MachineID不一样就行