AMBER Archive (2004)

Subject: AMBER: problem with MM/PBSA

From: Itziar Maestre Asenjo (itziar_at_qorws1.uab.es)
Date: Tue May 04 2004 - 11:38:32 CDT

Dear amber users

I am trying to do a MM/PBSA calculations with AMBER7 using the option
PB=1 but at the end of the calculations I have PBCAL=0, what it means
that this energy term hasn't been calculated.
I guess that the problem could be in the convertion between the crd file
to the pdb file because I have done a single delphi calculation using
the same file.crg and file.siz and I get right results.
Furthermore, during the MM/PBSA run appears a temporary file fort13
which corresponds to the pdb file in delphi
Can someone explain me how the MM/PBSA makes this convertion between crd
and pdb file?
Does anybody know which one is the problem?

Thank you in adavance for any suggestion

Itziar

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