CCL: Tinker dynamic function strange data
- From: Nicolas Staelens <nicolas.staelens##fundp.ac.be>
- Subject: CCL: Tinker dynamic function strange data
- Date: Tue, 28 Jul 2009 07:46:06 +0200
Sent to CCL by: Nicolas Staelens [nicolas.staelens~!~fundp.ac.be]
Did you try performing a quick geometry optimisation prior to running
the Dynamic function? Maybe there are atoms too close to each other,
which can result in troubles with that function.
Have a nice day
Ph. D. Student
University of Namur
Le 28 Jul 2009 à 01:00, Ron Salesky rsalesky%unm.edu a écrit :
Sent to CCL by: "Ron Salesky" [rsalesky:_:unm.edu]
Is anyone on this list familiar with Tinker's dynamic function?
Please note that this should supersede an earlier request posted on
this board as it describes more accurately and in greater detail the
issue at hand.
I get very strange results as follows:
1. Without using a periodic box, the Cartesian coordinates 'dump'
file contains either ****** for some coordinates and outlandish
coordinate values for other coordinates, e.g. 46000.0 angstroms
where the largest value in the input coordinates file was 20
angstroms. The input file contains ~4600 atoms
2. If a periodic box is defined in the key file, it simply never
runs... several text output lines were placed in the fortran source
to attempt a trace and it gets "lost" upon entering the
subroutine. This happens both for the largish 4600 atom file and for
a 158 atom file.
The prm file in both cases is amber99.
Thank you for any assistance,
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