From: JAVAD NOROOZI (noroozijavad_at_yahoo.com)
Date: Wed Feb 18 2015 - 12:55:25 CST
Hi All, I am trying to use shake algorithm to keep C-O bond length fixed in CO2. I have changed the mass critaria for hydrogen atoms from 3.5 to 16 in the source file Molecule.c , for NAMD to identify Oxygen as hydrogen and then activate shake for C-O bond , but it seems shake still is not active.
Does any one have a modified Molecule.C file.
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