On 7/17/19 8:39 PM, Myunggi Yi wrote:
Dear users,
I want to run a simulation with a polarizable force field.
How and where can I get Drude force field for the current version of
Gromacs?
Everything you need to know:
http://mackerell.umaryland.edu/charmm_drude_ff.shtml
The implementation is not complete. If your system has ions, do not use
GROMACS due to the lack of NBTHOLE. In that case, use NAMD, CHARMM, or
OpenMM. The Drude model is still considered experimental, hence it is
not officially supported yet. There have been a lot of snags along the
way (mostly in my time to get the code up to par for official inclusion).
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
