Subject: CCL:SHAKE for massless points!!

From: Anton Feenstra <feenstra.-at-.chem.vu.nl>
Date: Thu, 02 Oct 2003 17:51:58 +0200

Pradipta Bandyopadhyay wrote:
>  Hi,
> 
>    Does anyone have a code for doing SHAKE or RATTLE for molecules having
> massless points (like the 4th point in TIP4P)? Any other
> pointer/paper in this regard will also be appreciated.

It is implemented in Gromacs, but I don't have a reference ready.
I also don't know in which Gromacs version this first appeared.
Also in Gromacs we have massless interaction points (called 'dummy
atoms' in the manual) whose position is generated from linear
combinations of positions of other atoms, and forces are back-
distributed accordingly. Check www.gromacs.org for online manual.

-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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