AMBER Archive (2009)
Subject: [AMBER] Antechamber and Parmchk problems
From: cyk5056 (cyk5056_at_163.com)
Date: Tue Nov 03 2009 - 20:22:38 CST
I am using antechamber to prepare a prep file for a residue: TMS.pdb.
$AMBERHOME/exe/antechamber -i TMS.pdb -fi pdb -o TMS.prep -fo prepc -c bcc
It works for my computer(call it Computer 1). However, when running using another's computer(Call it computer 2), It shows:
Total number of electrons: 198; net charge: 0
Error: unable to find mopac charges in mopac.out
For parmchk: I continue my work on Computer 1:
$AMBERHOME/exe/parmchk -i TMS.prep -fi prepc -o TMS.frcmod
I doubt it is the debugger's problem, so I copied TMS.prep and TMS.pdb to Computer 2 run the same parmchk instruction, it shows:
I am puzzled about these problems. Seems they are similar however I do not know how to deal with them.
PS: TMS.pdb and TMS.prep attached and both of the computer are using Amber10.
Thank you very much!
- application/octet-stream attachment: TMS.pdb
- application/octet-stream attachment: TMS.prep
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