[gmx-users] free energy perturbation

[Anton Feenstra]

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... ;-)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| 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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