[gmx-users] Two Types of van de Waals interactions in one system
David van der Spoel
spoel at xray.bmc.uu.se
Tue Dec 8 20:38:52 CET 2009
Zhe Wu wrote:
> I agree with that. But I don't know why, when using tabulated
> potential, I cannot even get a box of LJ particles to have energy
> conservation in NVE. Anyone has some idea?
do you use shifted VdW and nstlist = 1 or nstlist = -1?
> On Tue, Dec 8, 2009 at 3:52 AM, XAvier Periole <x.periole at rug.nl> wrote:
>> One solution would be to use tabulated potential for which the
>> analytical form does not matter.
>> On Dec 8, 2009, at 4:29 AM, Mark Abraham wrote:
>>> hong bingbing wrote:
>>>> Dear all,
>>>> Has anyone tried to use 2 van de Waals interaction types in one system?
>>>> For example, the system includes two components A and B. The van de Waas
>>>> interaction for A is LJ type, while for B Buckingham form is used. Can
>>>> GROMACS support two forms simultaneously?
>>> No. How would you describe the vdW interaction between an atom from A and
>>> one from B?
>>> If the reason for this question is based on a desire to mix two force
>>> fields - don't.
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David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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