[gmx-users] energy perturbation

Mark Abraham mark.abraham at anu.edu.au
Mon Jan 7 01:56:14 CET 2008

> Hi Dear
> I want to copute PMF between two amines by energy perturbation in
> gromacs
> but I do'nt know what do I?
> I read the manual and mailing list but I cann't solve it. if you are
> having
> informatin please help me?

You've been asking this question for months it seems, and you're not
getting a substantive answer because it is too general. If you've read the
manual, then you will have been able to choose one of several types of PMF
calculation implemented in GROMACS to do, and then to make further
choices. Nobody is going to make these decisions for you. Maybe we'd
provide advice if you laid out the pros and cons for the choices and we
had suitable expertise.

For advice on asking questions the smart way so as to get useful answers,
check out http://www.catb.org/~esr/faqs/smart-questions.html. In short,
from that article, the more you're seen to be working toward your own
solution, the more people are likely to want and be able to help you.


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