[gmx-users] lambda dependence of nonbonded parameters

David Mobley dmobley at gmail.com
Tue Jan 30 18:07:38 CET 2007


> can anybody tell me what happens to lennard jones parameters and coulomb
> charges varying the lambda parameter?
> I know from the manual how the interaction is rescaled but what i'm
> concerned in is now how C6 C12 and charge vary with lambda.
> What happens then to the interaction between two atoms when only one
> has B parameters specified in the topology file? is it rescaled the same
> way it is when both atoms has lambda dependent parameters?

If you only specify B parameters for one of the atoms, the (current)
behavior, if I remember correctly, is to assume the B parameters for
the other atom remain the same as the A parameters.


> thanks
> Paolo
> _______________________________________________
> gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

More information about the gromacs.org_gmx-users mailing list