[gmx-users] RE：Re: Tabulated potentials

[张正财]

Dear Mark，

       I used mdrun -rerun. My table reproduced the potential and force.

       Best,

      Zhengcai 

 

Date: Sat, 23 May 2015 11:55:22 +0000
From: Mark Abraham <mark.j.abraham at gmail.com>
To: gmx-users at gromacs.org, gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] Tabulated potentials
Message-ID:
<CAMNuMATLq-88bMyCdyoiySOz72smAG6UptYzCJXuaSb5_8eQaA at mail.gmail.com>
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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 ??? <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,
>
>
>
>
>
>
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------------------------------

Message: 4
Date: Sat, 23 May 2015 11:55:22 +0000
From: Mark Abraham <mark.j.abraham at gmail.com>
To: gmx-users at gromacs.org, gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] Tabulated potentials
Message-ID:
<CAMNuMATLq-88bMyCdyoiySOz72smAG6UptYzCJXuaSb5_8eQaA at mail.gmail.com>
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