Yongchul Chung wrote:
Hello gmx-users,
I am trying to run a sequence of energy minimizations for a model
polymer system. Currently, I do following steps manually:
step 1) I run an energy minimization for a configuration. (using mdrun
option)
step 2) From the output of this configuration, I change something in the
coordinate file then run the energy minimization. (using editconf option)
I want to automate this process since the delay between runs is ~15
minutes. My idea is that I can probably introduce time delay in scripts,
but it would be nice if there's an option in GROMACS which allows for a
sequence of mdruns. Does anyone aware of such option for GROMACS?
No, this just sounds like a job for a simple for-loop. No time delay necessary,
just set a counter for the number of iterations and run the sequence of commands
within the loop.
-Justin
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
