From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sun Jan 22 2017 - 11:28:05 CST
Yes, just loop over the trajectory frames using Tcl syntax (the user's
guide has the related documentation and some examples of this) and execute
a "minimize" command on each.
On Sun, Jan 22, 2017 at 8:21 AM, saeed amini <aminisaeed1_at_gmail.com> wrote:
> Hi Everyone
> Hereby I would like to inform me that is it possible to minimize the
> recorded structures during a long namd simulation run? If no, is it
> possible do this on the all recorded structures in the DCD file after namd
> termination with a single configuration file?
> Best Regards
-- Giacomo Fiorin Associate Professor of Research Institute for Computational Molecular Science (ICMS) College of Science and Technology, Temple University 1925 North 12th Street (035-07), Room 704D Philadelphia, PA 19122-1801 Phone: +1-215-204-4213 Scholar: http://goo.gl/Q3TBQU Personal: http://giacomofiorin.github.io/ Lab page: https://icms.cst.temple.edu/members.html *"As computer programmers we have a responsibility to make sure that we run the computers instead of the computers running us."* - Steve Oualline
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:02 CST