On 5/06/2012 5:04 PM, Bao Kai wrote:
Hi, Mark,
The values of c6-c12 parameters are different from the values of
epsilon and sigma, and they can be converted to each other.
My point is which values I should specify in my .top file. Or it does
not matter totally and Gromacs will determine what kinds of values you
are specifying.
You determine it with your force field's [defaults] directive. See
various parts of chapter 4 and 5, particularly the worked example in
chapter 5.7.1.
Mark
Thank you.
Kai
On 5/06/2012 4:34 PM, Bao Kai wrote:
Hi, all,
I am still trying to do my simulation with liquid mixtures.
I have a simple question now. When I writing my .top file, how could I
know if I should use epsilon-sigma or c6-c12 parameters for the LJ
potential? It seems that in some examples, c6-c12 parameters are used
and epsilon-sigma parameters are used in some other examples.
The model you are implementing chooses this and the rule by which
parameters of different atom types get combined into interaction type
parameters. The rationale for that choice often seems vague, IMO
probably doesn't matter much, and is not really your problem until you
go to design models. Literature is your friend, here.
Mark
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
