I see, thanks Mark,
Best regards
On Wed, Oct 11, 2017 at 3:46 PM, Mark Abraham
wrote:
> Hi,
>
> To reproduce the training data for each forcefield, e.g. some experimental
> or other computational result, e.g. the density of argon gas under various
> conditions.
Hi,
To reproduce the training data for each forcefield, e.g. some experimental
or other computational result, e.g. the density of argon gas under various
conditions. Details of what and how do vary with the force field, are are
documented in its literature, of course.
Mark
On Wed, Oct 11, 2017
Apart from my own simulation, I do no understand how the values of C6 and
C12 are obtained for each atoms in ''atometypes'' in force fields, could
you tell me?
Best regards
On Wed, Oct 11, 2017 at 3:06 PM, Wes Barnett wrote:
>
>
> On Wed, Oct 11, 2017 at 5:06 AM,
On Wed, Oct 11, 2017 at 5:06 AM, Faezeh Pousaneh
wrote:
> Thank you Wes and Mark,
>
> Wes, that is what I am trying to do. However, still have problem.
> I do not know how to derive sigma, epsilon (or C6 and C12) for my particle?
> How the force fields have obtained C6 and
Thank you Wes and Mark,
Wes, that is what I am trying to do. However, still have problem.
I do not know how to derive sigma, epsilon (or C6 and C12) for my particle?
How the force fields have obtained C6 and C12 values in their .itp files
for each atom?
Best regards
On Tue, Oct 10, 2017 at
On Tue, Oct 10, 2017 at 5:42 AM, Faezeh Pousaneh
wrote:
> Hi Mark
>
> I have a given function for pseudo hard-sphere potential, which has
> different powers than LJ and a constant. I have to insert the constant in
> order to properly define the cut-off for my hard spheres.
>
Hi Mark
I have a given function for pseudo hard-sphere potential, which has
different powers than LJ and a constant. I have to insert the constant in
order to properly define the cut-off for my hard spheres.
I just realized that I can use "user-specified potential". I guess I can
include the