AMBER Archive (2009)

Subject: Re: [AMBER] Radius for Bromine in MMPBSA calculation

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• In reply to: Ray Luo: "RE: [AMBER] Radius for Bromine in MMPBSA calculation"
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Dr. Luo

I have attached the mmpbsa input files and the log files for the two
ligands for which i am not able to complete the calculation due to
error in bromine radius.

The error which i recievedat the terminal is as follows
1. For m12 ligand

Died at /opt/amber10/src/mm_pbsa/mm_pbsa_calceneent.pm line 652, <PDB>
line 5657.

2. For m13 ligand

Died at /opt/amber10/src/mm_pbsa/mm_pbsa_calceneent.pm line 652, <PDB>
line 5659.

What can be the possible solution to this problem?

Regards
-John

• application/octet-stream attachment: binding_energy_m12.mmpbsa

• application/octet-stream attachment: binding_energy_m12.log

• application/octet-stream attachment: binding_energy_m13.mmpbsa

• application/octet-stream attachment: binding_energy_m13.log

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• Previous message: steinbrt_at_rci.rutgers.edu: "Re: [AMBER] Strange high temperature in softcore TI"
• In reply to: Ray Luo: "RE: [AMBER] Radius for Bromine in MMPBSA calculation"
• Next in thread: Ray Luo: "RE: [AMBER] Radius for Bromine in MMPBSA calculation"
• Reply: Ray Luo: "RE: [AMBER] Radius for Bromine in MMPBSA calculation"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]