|
|||||||||||||||||||||||||||||||||
AMBER Archive (2009)Subject: [AMBER] testing RRR with antechamber
From: Alan (alanwilter_at_gmail.com)
Hi there,
So I have this tripeptide made of NARG-ARG-CARG. The mol2 file
antechamber -i gRRR.mol2 -fi mol2 -o new.mol2 -fo mol2 -nc 3
Warning: the assigned bond types may be wrong, please :
Error: cannot run "/Users/alan/Programmes/amber10/bin/bondtype -j full
Similar problem happens with protonated HIS (usual HIS goes fine).
I was wondering if, before trying recommendations (2) and (3) above,
These are all part a small set of tests I am running to understand
Many thanks in advance,
Alan
-- Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate Department of Biochemistry, University of Cambridge. 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>http://www.bio.cam.ac.uk/~awd28<<
_______________________________________________
| |||||||||||||||||||||||||||||||||
|