[gmx-developers] Error with l-bfgs and fep

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Thu Feb 28 20:09:18 CET 2013

Hi all!

Seems i found an issue when i try to use l-bfgs minimization during fep based 
on Justin's free energy tutorial with gromacs 4.6.0 (also i get same error 
with latest git).
If i try to use l-bfgs minimization i always get error like 

Fatal error:
The combination of constraints and L-BFGS minimization is not implemented. 
Either do not use constraints, or use another minimizer (e.g. steepest 
>From mdrun. But in em_l-bfgs.mdp i set 
constraints              = none

Also seems there is another issue. Grommp silently turns on Soft core coulumb 
In mdp:
sc-coul                  = no
As well as in postprocessed mdp, but in md.log i get
bScCoul              = TRUE

Relevant input files available here:

Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, 
Gatchina, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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