[gmx-users] Editing potential parameters
Mark.Abraham at anu.edu.au
Mon Mar 19 13:02:37 CET 2012
On 19/03/2012 9:06 PM, Asaf Farhi wrote:
> Dear Gromacs user
> Hi. My name is Asaf and I'm trying to edit potential parameters for
> the non bonded interaction potential terms between specific atoms (k1
> for 1 subset of pairs and k2 for anoother subset of pairs).
> Is the pairs section in the topology file the correct place to do
> this? and if so how would you incorporate spring constant for
> particular pair interaction?
Check out the options described in chapter 4 of the manual. You need to
know whether you want a force that varies with some power of 1/r (change
nonbonded interaction) or with r (various other possibilities with
various side effects, bells and whistles).
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