[gmx-users] import force field

Mark Abraham 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.
>     Mark
>     --
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> Best,
> Liang Liu

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