Hello,
I had a script that removed the box info in an Amber topology file.
My script used cpptraj like this:
cpptraj complex.top << END
parmbox nobox
parmwrite out complex.top
END
* With AmberTools13, I have the following results:
CPPTRAJ: Trajectory Analysis. V13.0
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
AmberParm Title: [default_name]
Radius Set: modified Bondi radii (mbondi)
INPUT: Reading Input from STDIN
[parmbox nobox]
[parmwrite out complex.top]
Writing parm 0 (complex.top) to Amber parm complex.top
No trajectories loaded. Exiting.
* With AmberTools15, I have the following results:
CPPTRAJ: Trajectory Analysis. V15.00
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
| Date/time: 06/23/15 14:12:49
| Available memory: 28458 MB
Reading 'complex.top' as Amber Topology
INPUT: Reading Input from STDIN
[parmbox nobox]
Removing box information from parm 0:complex.top
[parmwrite out complex.top]
Writing topology 0 (complex.top) to 'complex.top' with format
Gromacs Topology
Error: writing topology file 'complex.top'
1 errors encountered reading input.
TIME: Total execution time: 0.0386 seconds.
With AmberTools15, there is an error because cpptraj wants to output a
Gromacs topology(!). In the doc + in AmberTools13, the default parm
format is Amber. Is this a bug?
Thanks,
Gerald.
--
____________________________________________________________________________
Prof. Gerald MONARD
SRSMC, Université de Lorraine, CNRS
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
tel. : +33 (0)383.684.381
fax : +33 (0)383.684.371
web : http://www.monard.info
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Received on Tue Jun 23 2015 - 05:30:02 PDT
