[gmx-users] free energy perturbation
feenstra at chem.vu.nl
Mon Oct 27 09:03:00 CET 2003
Yuhua Song wrote:
> Hi, Anton:
> I am doing some FEP work with Gromacs. According to one reply in the
> Could you please to take a look to see what is wrong about the procedure
> that I had done?
First off, you can check your .tpr files with 'gmxcheck -s 1.tpr -s2 2.tpr'
(check the exact options) and see if the differences between them are what
they should be.
For the rest, I cannot see anything wrong in principle with your procedure
as you described it.
(P.S. there is no need to also send e-mail to me personally. I *do* read
the list, and respond as quickly (or not) to the list... ;-)
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
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