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

James Starlight jmsstarlight at gmail.com
Thu Jan 17 15:51:27 CET 2013


It's not clear for me how I could change sigma with fixed epsilon in
case of using (A/R)^12-(A/R)^6 form of LJ. In that case sigma and
epsion depends both on A and B so changing A or B we will influence
both sigma and epsilon.


2013/1/17 Bogdan Costescu <bcostescu at gmail.com>:
> On Thu, Jan 17, 2013 at 1:51 PM, James Starlight <jmsstarlight at gmail.com> wrote:
>> So  if I have force field with the C6/C12 terms (instead of
>> sigma\epsilon) I need to express sigma (which correspond to the Rmin
>> in LJ equation) as the (C12/C6)^0.5. Than if I want to increase sigma
>> ( and consequently to increase vdw radius of my atom) I  must to
>> increase c12 or decreace C6 terms.  Does it correct in general ?
> I think that I have already answered the question - please re-read my
> previous messages in the thread.
> Cheers,
> Bogdan
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