[gmx-users] Re: gmx-users digest, Vol 1 #932 - 5 msgs

[Anton Feenstra]

F.Hao at chem.rug.nl wrote:
> Thanks a lot, Xavier and Anton. Yes, you are right. The thing put in
> "defines =" should be the same as in top file. I think I just take the
> option given in manual when I write my mdp file for sd. Would it be better
> put -DPOSRES in the future manual?

It should correspond to whatever pdb2gmx writes by default. I can never
remember which that is, POSRES or POSRE. If we're going to change anything
about that, I'd opt for POSRES. It would be nice, if grompp could check
if your defines in the .mdp actually match something in the .top.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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