My problem is actually as follows: I have three groups of atoms: A, B and C. Now I want to keep full interaction between A-B and A-C, but only retain the repulsive part of VDW interaction between B-C. I'm using the OPLS force field. It seems to me that the parameters for OPLS in the .itp files are specified for each atom, so is there any way to treat the interaction pairwise?
2009/7/26 Mark Abraham <mark.abra...@anu.edu.au> > Lee Soin wrote: > >> Hello! >> I've read from the manual that the mdp option energygrp_excl can exclude >> pairs of energy groups for non-bonded interactions. But now I would like >> to >> remove all other non-bonded interactions but retain the repulsive part of >> the VDW interaction for a pair of energy group. Is there a way to do so? >> > > Use grompp -pp to get a fully preprocessed .top file, and edit that to zero > all the charges and dispersive LJ parameters. > > Mark > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- SUN Li Department of Physics Nanjing University, China
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