[gmx-users] Intra molecular force correction for SPME

Sumith YD ydsumith at gmail.com
Wed Jun 4 18:52:07 CEST 2014

Dear gromacs community,

How does the gromacs calculate Intra molecular force correction (To correct
the unwanted intra molecular force in Fourier space especially for rigid
molecules)? I couldn't find that information listed anywhere in the manual.
I could find some details from "Publications by Thierry Matthey- PhD
thesis". But I couldn't find gromacs citing it and hence just curious to
know is there any other reference which gromacs uses?
I am also having a hard time to locate intramolecular force correction in
the source code. I tried the mail archive and Google search but couldn't
exactly locate/find anything helpful. Pardon me if this question was asked
earlier and answered.

Mechanical Engineer, Syracuse University.

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