On 8/13/12 3:47 PM, Shima Arasteh wrote:
OK, thanks.
But please let me know something:
Is the "pressure coupling with absolute position restraints" is an option to
fix a volume significantly? If yes, then It's me to think about keeping fix the volume
of my system or not.
You can't have constant pressure and constant volume. If you don't set
refcoord_scaling appropriately, you will have artifacts and potential instabilities.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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
* Only plain text messages are allowed!
* 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
