[gmx-users] Tabulated potentials

[Mark Abraham]

Hi,

Does your table reproduce the potential and force for two methane atoms at
different distances (use mdrun -rerun)

Mark

On Sat, May 23, 2015 at 1:21 PM 张正财 <zhangzhengc at mail.iggcas.ac.cn> wrote:

> Dear all,
>         I want to add the Morse potential (
> U=D*[exp(a*(1-r/r0)-2*exp(a/2*(1-r/r0)] ) for nonbonded interactions
> between CH4-CH4. So, I made three table files to correspond to the
> interactions between H-H, C-H, and C-C, and I changed vdwtype=user
> ,Dispcorr=no , energrps = C H , and energrps_table = C C C H H H. However,
> when I used NVT ensemble to calculate the pressure of pure methane system,
> I didnot get accurate pressure, actually the pressure is about 20 MPa
> smaller than the experiment value. Could you give me some suggestions about
> what is wrong with my set or what I missed in adding the table?
> Sincerely yours,
> Zhengcai,
>
>
>
>
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>