Jason Swails wrote:
> Ah, it appears as though nab cannot handle a chamber-created topology file,
> which makes sense. The CHARMM-specific potential terms are not coded into
> nab.
>
> To fix this, you *must* have Amber11, and put the variable "use_sander=1"
> in
> your MMPBSA.py input file.
>
> Does this work?
>
> All the best,
> Jason
>
>
Hi Jason,
"use_sander=1" seems worked until I got this "Segmentation fault". Any
suggestions?
******************************
Beginning GB calculations with sander...
calculating complex contribution...
calculating receptor contribution...
Segmentation fault
Error: sander error during GB calculations!
NOTE: All files have been retained for debugging purposes. Type
MMPBSA.py --clean to erase these files.
make: *** [cal] Error 1Beginning GB calculations with sander...
**********************************
Best,
Zhi
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Received on Mon Jun 13 2011 - 03:30:02 PDT
