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

[James Starlight]

Bogdan,

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.


James

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
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists