Dear, all
How to set radius of Br in MMPBSA calculation. there is a Br atom in my ligand.
Could someone tell me where in which file i should add the line "Br 1.50" ?
my MMPBSA calculation gave me following info(i am using Amber9)
Calculating energy / entropy contributions
Calc contrib for ./L3_com.crd.1
Calc MM/GB/SAS
Generate PDB
Center PDB
Calc PBSA
Generate PQR
No radius found for Br 4788 in residue LAC 301
Died at /prog/AMBER9_x86_64/src/mm_pbsa/mm_pbsa_calceneent.pm line 498, <PDB> line 4790.
Thank you for any help
Best regards
Urszula Uciechowska
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Received on Wed Aug 15 2007 - 06:07:22 PDT
