Re: namd.conf with OPLS options

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Sat May 19 2007 - 09:39:03 CDT

Hi Alexis,
For OPLS, it just looks like a normal namd config file with
vdwGeometricSigma yes

sphericalBCk1 is in kcal / (mol A^2). What a "reasonable" value is
depends on what you're doing; higher values of k1 will obviously
decrease the population of particles beyond the start of the boundary
condition. Values of 5-7 kcal / (mol A^2) are pretty common for this
type of constraint.

Peter

Alexis Salas wrote:
> Dear NAMD users,
>
> Any body can send me the namd.conf file for OPLS force field.
>
> And I would like to know the unit of the parameter sphericalBCk1 and a
> reasonable value for it.
>
> Thanks in advance
>
> Alexis Salas
> Universidad de Concepcion-CHILE.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:46:19 CST