AMBER: reg-antichamber run

From: balaji nagarajan <>
Date: Wed, 10 Dec 2008 22:38:17 +0530

dear amber .,
I tried in building the parameter and topology for
cobalt(III) hexammine (3+)
using antichamber .
I build the structure using insight and optimised it
and took the
coordinates and run the antichamber as it said in
tutorial 5
it say the following

Warning: the assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
(4) increase PSCUTOFF in define.h and recompile bondtype.C
    Be cautious, use a large value of PSCUTOFF (>10) will significantly increase the computer time
Error: cannot run "/home/balaji/AMBERHOME/amber9/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac -j full" in judgebondtype() of antechamber.c properly, exit

as i am new to this
help out to solve this ., and sugest me your ideas
thanks in advance !

Register once and play all contests. Increase your scores with bonus credits for logging in daily on MSN.
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
Received on Fri Dec 12 2008 - 01:10:36 PST
Custom Search