[gmx-users] Re: Simulation of 2D lattice model

Justin Lemkul jalemkul at vt.edu
Sun Jan 6 14:34:40 CET 2013

On 1/6/13 7:44 AM, James Starlight wrote:
> I mean absence of exponential factor in the C6 term :)

Values can be represented as normal decimals or in scientific notation.

> So to change the vdw radius of the specified atom I should to varry
> both c6 and c12 shouldn't it ?

If you want to derive a new atom type, sure.  I still don't understand why this 
is necessary, though - people simulate graphene and similar structures routinely 
using existing force fields.  If you feel the force field is inadequate, by all 
means go through the process to derive whatever you think is better.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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