[gmx-users] excuse me, I want to ask you some question about bond energy
David van der Spoel
spoel at xray.bmc.uu.se
Sun Mar 16 16:04:07 CET 2014
On 2014-03-16 13:56, scuwangyujie at 126.com wrote:
> Hi, David:
> I am very sorry to bother you!
> I would like to ask you some questions because you are an expert and ever answered the message about bonds energies calculation in Gromacs forum. yakovenko have introduced the methods in detail using the bond length and energy_constant, and did not introduce how to calculate the bond energy using the .edr files by the g_energy command, however, I can only calculate the vdw and electrostatic interaction. So, Would you like to tell me how to attain the bond energy using .edr file?
> I hope to receive your reply, Any suggestion will be useful !
g_energy -f ener.edr
Please ask further questions on the mailing list.
> Many thanks to you !
> Sent from http://gromacs.5086.x6.nabble.com
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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