[gmx-users] Force equations of virtual site type 4fdn
Mark.Abraham at anu.edu.au
Tue Nov 22 10:29:06 CET 2011
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
> 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:
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
operations). The interested reader can look at the source code in vsite.c.
Perhaps you should try this.
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