CCL: Problem in Qsite (Schrodinger) Calculation
- From: "Senthil Natesan"
<sen.natesan^_^yahoo.com>
- Subject: CCL: Problem in Qsite (Schrodinger) Calculation
- Date: Fri, 17 Oct 2008 11:49:46 -0400
Sent to CCL by: "Senthil Natesan" [sen.natesan * yahoo.com]
I am trying to do QM/MM Calculation for protein-ligand complex using Qsite
module in Schrodinger and ended up with the following error.
**************************************************************************
Atomtyping finished successfully for molecule:
%IMPACT-I(foldmain): finished parameter assignment
PARM read from file paramstd.dat
Parameter obtained from atomtyping
No match for QM neighbor atom in data file 6
start of program pre
ERROR: fatal error -- debug information follows
There's no &zmat section in input file!
------------------------------------------------------------
Jaguar cannot recover from this error and will now abort.
*****************************************************************************
I have previously run the identical calculations successfully with the same
complex but different input files. I checked both set of files, but could not
figure out any difference as such. The only difference is, the preparation
before this step was done by sybyl version (7.1) earlier and now sybyl8.0.
I would appreciate any help in this regard. Thanks for your valuable time.
Senthil Natesan
senthil.natesan() ndsu.edu
sen.natesan() yahoo.com