From: SvenBlumenschein_at_gmx.de
Date: Mon Oct 01 2007 - 08:58:06 CDT
Hy NAMD user's
I have some trouble getting my FEP startet for my pre-equilibrated system ( potassium channel in a water box, lipids and ions). I mutate a lysine into all other aminoacids in all segments of a potassium channel using the Mutator1.1 in VMD (with 'generate fep file' on). Afterwarts, I try to do a FEP for the diffrent systems. Just to do a test I used the script from the tutorial (A tutorial for alchemical FEP in NAMD). It works when mutating lysine to alanine, but for no other aminoacid - even when lys is mutated to lys itself.
The error I get for my Lys-Gly mutant i.e. is:
FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT1 C CT2
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT1 C CT2
Charm++ fatal error:
FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT1 C CT2
or for my Lys-Leu i.e.:
FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT2 CT1 CT2
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT2 CT1 CT2
Charm++ fatal error:
FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CT2 CT1 CT2
Can anybody help with some suggestion?
Thanks in advance Sven
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