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

[F.Hao at chem.rug.nl]

>> In the prsd.mdp, I used "define = -DPOSRE". So I think I should have
>>
>>
>> I think it is -DPOSRES and not -DPOSRE. Could it be the reason ??

>Check the .top file, there should be either
>#ifdef POSRE
>or
>#ifdef POSRES
>This label must match that on the defines = -D<whatever> line in your
>.mdp.

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?

Best

Hao Fan :-)

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Drs. Hao Fan                            email F.Hao at chem.rug.nl
Lab. of Biophysical Chemistry
University of Groningen
Nijenborgh 4                            9747 AG GRONINGEN
The Netherlands
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