[gmx-users] Please help to change the force field
Mark.Abraham at anu.edu.au
Thu Mar 25 22:10:23 CET 2010
On 26/03/2010 2:35 AM, Alexandr Sorochan wrote:
> Hi. I want to test Lennard-Jones 6-12 and 12 potentials:
> 4 epsilon * ( (sigma/r)^12 - (sigma/r)^6 )
> 4 epsilon * (sigma/r)^12
> How can I do that? What are the settings or configuration files?
You could zero all the C6 coefficients, or use a user table for these
interactions. You'll need a thorough understanding of chapter 5 and some
of chapter 6 of the manual.
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