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/mm_pbsa_statistics.pm line 1482.
1)
I'd really appreciate your help if either of those questions can be addressed.
Thanks,
Sishi.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Jun 27 2006 - 09:53:45 PDT
