[gmx-users] regarding the positional restraints

[Mark Abraham]

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 
http://www.gromacs.org/documentation/reference/online/mdp_opt.html#pp 
and http://wiki.gromacs.org/index.php/Include_File_Mechanism

Mark