On 22/11/2011 7:27 PM, xuji wrote:
Hi all-gmxers
The force equations of old virtual site type 4fd were shown in GROMACS
manual.
But the ones of corresponding new type 4fdn are not shown in new
GROMACS manual.
Can someone do me a favor to give the force equations?
You will have seen that the manual also says:
The force
on particles i, j, k and l due to the force on the virtual site are
computed through chain rule
derivatives of the construction expression. This is exact and conserves
energy, but it does
lead to relatively lengthy expressions that we do not include here (over
200 floating-point
operations). The interested reader can look at the source code in vsite.c.
Perhaps you should try this.
Mark
--
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
