On 6/11/13 10:46 AM, Steven Neumann wrote:
I was not sure about the fucntion type (1 or 2). Once in manual it is
stated that function 1 is only for exclusions and another time it can be
used to miimc bonds. Both functions are working though. Thanks anyway.
More precisely, constraints of type 1 generate exclusions between bonded atoms
within nrexcl (defined in the topology), whereas type 2 do not. Whether or not
you need the constraints to do this depends on the nature of the force field.
-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 [email protected]
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 [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
