Hi,
I was trying to use the pbsa program to compute the salvation free
energy of a protein-ligand complex. The pbsa.in input is generated from
mm_pbsa.pl with radiopt set to 0, and the error message is:
Number of SA srf points exposed 53573
PB bomb in pb_saarc(): Allocation aborted 0
494 494
Also, a related question on setting the radius parameters of the ligand
in pbsa which does not recognize the small-lettered atom types generated
from GAFF. Is it possible that we can use the PARSE parameters?
Thanks a lot,
Frank
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Received on Tue May 18 2004 - 21:53:01 PDT
