[gmx-users] Warning with L-BFGS minimization
David van der Spoel
spoel at xray.bmc.uu.se
Fri Oct 24 16:33:29 CEST 2008
Jochen Hub wrote:
> Mark Abraham wrote:
>> Jochen Hub wrote:
>>> with l-bfgs minimzation, grompp always reports
>>> WARNING 1 [file em.mdp, line unknown]:
>>> For efficient BFGS minimization, use switch/shift/pme instead of
>>> even if the mdp gives
>>> ; Method for doing electrostatics
>>> coulombtype = PME
>>> rcoulomb_switch = 0
>>> rcoulomb = 1.
>>> I could't find anything on that in the archive. Is that a known issue?
>> Maybe it's case-sensitive... try "pme"
> No, same warning. :-(
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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