[gmx-users] Warning with L-BFGS minimization

[Jochen Hub]

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. :-(

Jochen



> 
> Mark
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-- 
************************************************
Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312
************************************************