[gmx-users] Split pmf
magistrpetrus at gmail.com
Sat Oct 2 22:51:40 CEST 2010
Hello, dears gmx-users!
I posted a message, but didn't get a response, it was my first one, so may
be I did something wrong. Anyway, here it is:
I've already run md and got pmf and it's correct. But I want to get not just
a pmf of total force, but several profiles each of which corresponds to the
different components. For example, one pmf - protein-protein interactions,
another - protein-solvent interactions. Or another, one pmf corresponds to
electrostatic, another to VdW etc.
Should I change a program's code? If so, tell me please in what exactly
Or may be gromacs have similar functions? Or is the another way to split
Thank you for your attention!
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