[gmx-users] Extending Simulations

Neha nshafique at wesleyan.edu
Wed Jun 26 21:54:12 CEST 2013


Hi everybody,

I have a question that relates to reproducibility in Gromacs. If I have a
.cpt file from a previous simulation and use that for two simulations using
tpbconv, how similar should the temperature graphs etc be? When I use the
.edr files to plot various properties, there is significant difference
between the two graphs and I am not sure how much is acceptable or expected.

Along the same lines, is there any way to get exactly (or as close as
possible) same trajectories etc that I am missing out on? I am passing the
.cpt file to mdrun but are there other niggling details I should take into
consideration?

Thank you!





--
View this message in context: http://gromacs.5086.x6.nabble.com/Extending-Simulations-tp5009399.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.



More information about the gromacs.org_gmx-users mailing list