[gmx-users] Bug in free energy calculations in heme-containingsystems

[Erik Lindahl]

>
> Two weeks ago Erik has changed the way the B-state bonded parameters
> are assigned. Default force-field parameters are now only used when
> the A-state parameters are not set explicitly. When the A-state  
> parameters
> are specified in the molecule definition they will also be used for  
> the B-state.
> This will solve the HEME problem.
> The change will be in 3.3.1 which will be released soon.


If it's pressing, pick up a modified toppush.c from ftp:// 
ftp.gromacs.org/pub/tmp , put it in src/kernel and rebuild grompp.

Cheers,

Erik

-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214




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