Mark Abraham wrote:
Hello,
In the same context that my question of yesterday (see the post at the
end of this message), I'm interested in calculating the force of the
interaction between lipids and solvent. More precisely, I want to
calculate the norm of the force vector related to all non-bonded
interactions (LJ+Coulomb). Is it possible to do that in Gromacs without
severely hacking the code? I have searched in the mailing-list but have
found only few posts about that, all on the developer mailing-list.
I wrote some code that did something similar to this in order to find RMS
errors in (the norm of?) nonbonded forces when optimizing PME parameters.
It's been a while since I looked at it, and I'm skeptical that group-wise
decomposition would be easy to hack in, but I'll have another look at what
the code did.
Indeed, forces would be quite a bit of work, but energies (including
PME) is possible. The question is what it means.
Maybe you want to look into pull code as well.
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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