On 2011-05-25 17.36, Nilesh Dhumal wrote:
I want to see the change in dipole moment alond the simulation.
g_dipoles -h
NIlesh
On Wed, May 25, 2011 11:32 am, David van der Spoel wrote:
On 2011-05-25 17.14, Nilesh Dhumal wrote:
Hello,
Can I calculate a dipole moment of a particular bond?
It is easier to do it manually. Otherwise g_dipoles with a suitable
index file would do it. The sum of charges has to be zero of course.
I am using gromacs version 4.0.7.
Thanks
Nilesh
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David van der Spoel, Ph.D., Professor of Biology
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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