CCL: Tinker dynamic function strange data



 Sent to CCL by: Nicolas Staelens [nicolas.staelens~!~fundp.ac.be]
 Hello,
 
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
 Nicolas Staelens
 Ph. D. Student
 PCI Laboratory
 University of Namur
 Belgium
 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
 OR
 
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 gradient 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,
 Ron Salesky
 
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