Fwd: rigid bonds

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Oct 14 2011 - 09:44:14 CDT

Sorry, I wanted also to ask whether the cellbasisvectors have always
to be specified, even if

veldcdfile ./ramd_acc-01_01.vdc

is specified? (for analogy when running charmmff, not setting
cellbasisvesctors if velocities are also specified)


francesco pietra

---------- Forwarded message ----------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Fri, Oct 14, 2011 at 4:24 PM
Subject: rigid bonds
To: NAMD <namd-l_at_ks.uiuc.edu>

With namd 2.8 running amber ff, is "rigidBonds water" a valid flag?

#*** Integrator ********************************************
timestep                           2.0
rigidBonds                         all # needed for 2fs/step
# rigidBonds                     water # if 1fs/step
rigidTolerance                   1e-08

francesco pietra

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