AMBER Archive (2002)

Subject: using SHAKE for solvent only

From: hagop demirdjian (hagop.demirdjian_at_ens.fr)
Date: Mon Nov 25 2002 - 09:42:57 CST

Hello all,

I am currently studying HF in a box of TIP3P water and want to get the
IR spectrum of HF. In order to do so I need to let the HF bond free of
constraints. But TIP3P model was designed to have fixed bondlenght so I
was wondering if it would change the results a lot if I leave it flexible.

I would like to run both simulations (H2O with varying/fixed bondlenght)
in order to do so, I would like to know if there is a way to apply SHAKE
to the solvent only ?

Thank you for your help,
Hagop. 

-- 
Hagop Demirdjian
Département de Chimie
Ecole normale supérieure
24, rue Lhomond
F-75231 Paris Cedex 05

Tél. 01 44 32 24 10