[gmx-users] import force field
Mark.Abraham at anu.edu.au
Thu Nov 17 08:26:58 CET 2011
On 16/11/2011 5:00 AM, Liu, Liang wrote:
> The tabulated potentials I am using is non-bonded interactions. The
> question is the application of these potentials will only modify the
> force field, e.g. amber03, or will take place of the force field?
The force field is more than the non-bonded interactions. So the use of
tables for some non-bonded potentials modifies those parts of the force
field. You will have a significant burden of proof that such a
modification is valid.
> On Mon, Nov 14, 2011 at 6:40 PM, Mark Abraham <Mark.Abraham at anu.edu.au
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
> On 15/11/2011 9:33 AM, Liu, Liang wrote:
>> I have a serial of tabulated potentials with the name of *.xvg,
>> which are the function of atom distance.
>> I am wondering how to use them in gromacs simulation? Will that
>> replace the force field, e.g. amber03? Thanks.
> There are sections in the manual that describe the use of
> tabulated potentials for either bonded or non-bonded interactions.
> Such tables modify the force field in the expected manner.
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> Liang Liu
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