[CP2K-user] [CP2K:17785] output trajectory convert to pdb

Krack Matthias (PSI) matthias.krack at psi.ch
Fri Sep 30 11:03:12 UTC 2022


babel foo.xyz foo.pdb ?

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "Theoretical Molecular Modeling (Gaussian09, Olex2,)" <gaussianbilgi at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 29 September 2022 at 21:32
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17779] output trajectory convert to pdb

Hi
How to convert output trajectory(MD) to pdb format?
Regards
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