[gmx-users] output unimaged trajectory?

[Nuno R. L. Ferreira]

Hi David

Check trjconv command. I think that -pbc flag has some value that does that,
a wrapp off.

Best regards,
Nuno

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Nuno Ricardo Santos Loureiro da Silva Ferreira
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra - Portugal
Fax: +351 239 827703  - www.biolchem.qui.uc.pt
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----- Original Message ----- 
From: <david.evans at ulsop.ac.uk>
To: <gmx-users at gromacs.org>
Sent: Tuesday, July 13, 2004 4:25 PM
Subject: [gmx-users] output unimaged trajectory?


Dear all,

Is it possible to get mdrun to output a trajectory where coordinates
are not wrapped into the periodic box?
I'm thinking of the default Amber behaviour (with IWRAP=0), if that
helps anyone understand what I mean. I'm looking for maximum
compatibility with Amber, and am also having problems getting trjconv
to produce properly imaged trajectories.

Thank you

Dave Evans
London School of Pharmacy
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