> Hello, > > In the same context that my question of yesterday (see the post at the > end of this message), I'm interested in calculating the force of the > interaction between lipids and solvent. More precisely, I want to > calculate the norm of the force vector related to all non-bonded > interactions (LJ+Coulomb). Is it possible to do that in Gromacs without > severely hacking the code? I have searched in the mailing-list but have > found only few posts about that, all on the developer mailing-list.
I wrote some code that did something similar to this in order to find RMS errors in (the norm of?) nonbonded forces when optimizing PME parameters. It's been a while since I looked at it, and I'm skeptical that group-wise decomposition would be easy to hack in, but I'll have another look at what the code did. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
