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
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
