[gmx-users] Warning with L-BFGS minimization

[David van der Spoel]

Jochen Hub wrote:
> Mark Abraham wrote:
>> Jochen Hub wrote:
>>> Hi,
>>>
>>> with l-bfgs minimzation, grompp always reports
>>>
>>> WARNING 1 [file em.mdp, line unknown]:
>>>   For efficient BFGS minimization, use switch/shift/pme instead of
>>> cut-off.
>>>
>>> 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. :-(

src/kernel/readir.c

> 
> Jochen
> 
> 
> 
>> Mark
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>> .
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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