[gmx-developers] Question on P-LINCS

risueno at physik.hu-berlin.de risueno at physik.hu-berlin.de
Tue Feb 5 17:40:33 CET 2013

Dear Gromacs developers

In the P-LINCS paper (http://pubs.acs.org/doi/abs/10.1021/ct700200b) it is
stated that P-LINCS can constrain bond angles. However, in the Gromacs
manual (http://www.gromacs.org/Documentation/Manual, page 181), I find
that P-LINCS is used when there is domain decomposition, but that it
"should not be used with coupled angle constraints". So I wonder, is it
possible to use P-LINCS with bond angle constraints? If not, why?

In addition, I would like to ask what is the maximum number of cores for
an efficient scalling in the parallel run of P-LINCS (perhaps there exists
some benchmark as a function of the total number of constraints).

Thank you very much, and best regards


Dr. Pablo Garcia Risueño, Humboldt-Universität zu Berlin
Institut für Physik und IRIS Adlershof, Theoretische Festkörperphysik
Zum Grossen Windkanal 6, 12489 Berlin, Germany

More information about the gromacs.org_gmx-developers mailing list