[gmx-users] question about force field parameter
David van der Spoel
spoel at xray.bmc.uu.se
Sun May 24 13:23:25 CEST 2009
Yan Chai wrote:
> Excuse me, I don't understand. Could you please explain more in details
> on this? What do you mean to multiply by 4.184? I have seen many similar
> numbers following the examples of bonds in the comment lines in the
> force field files, but I never understood them.
>
calories to joules
> Thanks!
>
> Yan
>
>
> On Sun, May 24, 2009 at 10:34 AM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>
> Mark Abraham wrote:
>
> Yan Chai wrote:
>
> On Sun, May 24, 2009 at 8:42 AM, Mark Abraham wrote:
>
>
>
> ; -CH2-S- 0.7
>
>
> This is a comment line.
>
>
>
> What's the meaning of the number 0.7 in this comment line?
>
> multiply by 4.184
>
>
>
>
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>
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--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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