我按照maritini官网http://md.chem.rug.nl/cgmartini/ ... /ubiquitin-in-water 教程2a,水中蛋白质做练习,到了第六步,装完水之后就不会了。
6. Do a short energy minimization and position restrained simulation. Since the martinize.py script already generated position restraints, all you have to do is specifydefine = -DPOSRESin your .mdp file and add the appropriate number of water (W) beads to your .top file.
拜托大牛们帮我看看什么意思。另外,我已经手动在top文件中加入了添加的水的个数。其余完全不会了,请大家赐教。
尤其是
Do a short energy minimization and position restrained simulation.
和
define = -DPOSRES什么意思????我是菜鸟,请大家赐教。谢谢