Hi all, I am facing a problem in constraining the crystallographic water molecules during invacuo simulation. Even after including the oxygen atom numbers in the .top file for position restrain (given below), the dynamics is going the same way as it was without positoion restrain. Please Help me out of this. #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 12448 1 1000 1000 1000 12451 1 1000 1000 1000 12454 1 1000 1000 1000 12457 1 1000 1000 1000 12460 1 1000 1000 1000 12463 1 1000 1000 1000 12466 1 1000 1000 1000 12469 1 1000 1000 1000 12472 1 1000 1000 1000 12475 1 1000 1000 1000 12478 1 1000 1000 1000 12481 1 1000 1000 1000 12484 1 1000 1000 1000 12487 1 1000 1000 1000 12490 1 1000 1000 1000 12493 1 1000 1000 1000 12496 1 1000 1000 1000 12499 1 1000 1000 1000 12502 1 1000 1000 1000 12405 1 1000 1000 1000 #endif
regards Anwar ---------------------- Mohd Anwaruddin Project Assistant C/o DR.H.A.Nagarajaram Lab of Computational Biology and Bioinformatics Center for DNA Fingerprinting and Diagnostics(CDFD) Nacharam Hyderabad-500 076 INDIA. Tel: +91-8413-235467,68,69,70 ext 2019 [EMAIL PROTECTED] ----------------------- - _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
