[gmx-users] clayff

Sohaib. Mohammed sohaibmohammed10 at gmail.com
Thu Jan 11 01:04:43 CET 2018


Hi,

Those are the nonbonded parameters for kaolinite. Hope it gonna help you.

ao    13 26.9815386  1.5750     A 4.2712357244e-01 5.5638832000e-06
    st    14 28.0850000  2.1000     A 3.3020270089e-01 7.7006520000e-06
    ob     8 15.9994000 -1.0500     A 3.1655413253e-01 6.5019360000e-01
    oh     8 15.9994000 -0.9500     A 3.1655413253e-01 6.5019360000e-01
    ho     1 1.0079400  0.4250     A 0.0000000000e+00 0.0000000000e+00



On Sun, Jan 7, 2018 at 4:17 AM, Shaofeng Wang <wangshaofeng at iae.ac.cn>
wrote:

> Dear experts,
> Could someone share clayff force field used for gromacs simulation and
> show simple examples?
>
>
> Best regards,
>
> Shaofeng
>
> --------------------------------------
> Shaofeng Wang, Ph.D of Geochemistry
> Environmental Molecular Science Group
> Institute of Applied Ecology, Chinese Academy of Sciences
> Shenyang, 110016, China
> wangshaofeng at iae.ac.cn
> www.iae.cas.cn
>
>
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