This is in a devel branch and not meant to get merged into the main branch.
Although it might be useful if someone wants to write forces along a trajectory; the debug routines are not useful here.
All the best,
Andy
On Jun 14, 2012, at 4:39 AM, Ross Walker wrote:
> Should this not be part of the &debug namelist?
>
> And do we not already have a similar facility for this? - This should
> probably get merged with what is currently in the debug routines.
>
>> -----Original Message-----
>> From: git repository hosting [mailto:gitosis.amber.sdsc.edu]
>> Sent: Wednesday, June 13, 2012 6:32 PM
>> To: cvs-notification.ambermd.org
>> Subject: [GIT] git repository for AMBER: AWG: implement force dumping
>>
>>
>> The project "git repository for AMBER":
>>
>> The branch, adqmmm-dev has been updated
>> via 47620003b6e84dd2de14525e198d4b3978542a52 (commit)
>> from 9468232c0b4ea126f64d5d805ba33c37e81f1e7f (commit)
>>
>>
>> - Log -----------------------------------------------------------------
>> commit 47620003b6e84dd2de14525e198d4b3978542a52
>> Author: Andreas Goetz <agoetz.sdsc.edu>
>> Date: Wed Jun 13 18:31:18 2012 -0700
>>
>> AWG: implement force dumping
>>
>> use with
>> &cntrl
>> ...
>> ntwf = n
>> /
>> to print forces to mdfor every nsteps. To change the filename use
>> $> sander -fo mdfor
>>
>> -----------------------------------------------------------------------
>>
>> Summary of changes:
>> src/sander/bintraj.F90 | 37 +++++++++++++++++++++++++++++--------
>> src/sander/dynlib.F90 | 5 +++++
>> src/sander/files.h | 9 +++++----
>> src/sander/mdfil.F90 | 8 +++++++-
>> src/sander/mdread.F90 | 11 ++++++++---
>> src/sander/runmd.F90 | 8 +++++++-
>> 6 files changed, 61 insertions(+), 17 deletions(-)
>>
>> --
>> git repository for AMBER
>>
>> _______________________________________________
>> Cvs-notification mailing list
>> Cvs-notification.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/cvs-notification
>
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Jun 14 2012 - 08:30:03 PDT
