From: <>
Date: Sun, 25 Jun 2006 14:45:11 -0400

Hi all,

I'm interested in doing GBSA analysis on a receptor and two ligand segments. I
noticed that the MM-GBSA energy contributions were different for the receptor
residues, when the two ligand segments were calculated separately in two MM-GBSA
runs. I'm wondering how would I be able to calculate the total energy
contribution based on the values I obtained from the two separate runs.

The reason that I'm separating those two runs is that I received an error
message when they were combined together:

Argument " Missing BVDW for MM in 0+1 (residue 50" isn't numeric in add at
/aspirin/software/amber7/amber7/src/mm_pbsa/ line 1482.

I'd really appreciate your help if either of those questions can be addressed.

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Received on Tue Jun 27 2006 - 09:53:45 PDT
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