[gmx-developers] calculating interaction energy for more than 256 groups

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Fri Nov 10 10:04:38 CET 2006


i posted this 3 days ago in gmx at users, and no answer, if there is no easy 
solution this would be a nice improvement for upcoming gromacs versions:

i want to calculate an interaction energy matrix for more than 256 energy 

First grompp only accept 255 groups so  i changed in readir.c 

#define MAXPTR 510
#define NOGID  511

(from 254 and 255)

After that grompp writes out an tpr file and mdrun works without problems, but 
than in the log file there are only interactions calculated for the first 256 
energy groups.

what do i have to change also or is this somewhere an hard limit?


 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26581
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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