> Dear users: > I have a position restrain .mdp file need to set,I use 300K > in which an isotropic force constant of 100kjmol-1A-1 is applied to > all nonhydroggen protein atoms. > > In my pr.mdp file which parameter I should add? > Thank you very much!
If you use pdb2gmx, it will generate a posre.itp file which you can modify to do whatever you want (although I think the above might be the default). See the manual for details on how. Then to make it work, the .mdp file needs to have 'defines = -DPOSRE' or something similar - check manual section 7.3. Mark _______________________________________________ gmx-users mailing list [email protected] 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
