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?
Zhe
On Tue, Dec 8, 2009 at 3:52 AM, XAvier Periole <x.peri...@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.
Mark
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