[gmx-users] regarding the positional restraints

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jul 24 07:50:34 CEST 2007

aneesh chandran wrote:
> Hello Users
> I am using gromacs 3.3 with g43a1 force field.
> I ran a minimization using  some positional restraints.
> For that i used Define = -dposre in the input file but inspite of that 
> on checking the log file for the output i found that there is no energy 
> term corresponding to the positional restraints. also i can see much 
> deviation in the protein structure also.
> I have checked all the required files but did not find any problem in them.
> i am having a proper posre.itp file in the directory
> What else should i check to rectify this problem?
> waiting for an early reply

Computers are literal. Follow the examples and conserve upper and lower 
case. See 
and http://wiki.gromacs.org/index.php/Include_File_Mechanism


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