Sikandar Mashayak wrote:
hey thanks for the explanation..
for some constraints I need to have the difference of forces in the
.trr format so that I have position,velocity and force error values in
one single .trr file. , I dont think g_traj would help me getting that..
is there any other option?
I don't think there is currently any tool that can do this. With the xdrfile
library, though, you might be able to write your own program that can do it.
-Justin
On Thu, Mar 31, 2011 at 4:44 PM, Justin A. Lemkul <[email protected]
<mailto:[email protected]>> wrote:
Sikandar Mashayak wrote:
Hi
I want to test two test potentials compared to reference potential.
I have md trajectories from reference potential. So I do mdrun
-rerun with two different test potentials and get two separate
trajectory files. Now I want to compute difference between
forces acting on each atom in each frame due to different test
potentials. Is there any way where two trajectories with same
position values but different forces can be used to get third
.trr file with forces which are difference of first two?
I don't think you can make mdrun calculate differences in two
existing trajectories, but you can extract forces using g_traj and
take the difference between the two output files. The file sizes
may get extremely large for either long trajectories or many atoms.
-Justin
thanks
sikandar
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
<tel:%28540%29%20231-9080>
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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