catdcd and dcdunitcell

From: Philip Fowler (
Date: Mon Jun 27 2005 - 05:07:01 CDT

Hi all,

I am calculating densities from an NPT run using VMD and therefore need to
know the unit cell dimensions for each frame of my DCD.

All my DCDs where run in NAMD with DCDUnitCell on. I can load a single DCD
into VMD and retrieve the unitcell info via

> molinfo top get a

But, if I load summary DCD that I have made using catdcd then this information
has been lost. Yet, I see from Justin's catdcd 3.0 post

that catdcd is aware of this info and should retain it. Although I was sure I
used catdcd3.0, I tried again with a fresh binary and still the info was
lost. I have also tried with no -stride set, but that made no difference.

Can anyone shed any light or come up with an alternative approach (that won't
drive me too crazy)?



Philip Fowler, 
PhD Student
Centre for Computational Science,
UCL Chemistry

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