[gmx-users] Can we abstract any frame from the trajectory file(trr) and save it as a gro file?
Cheong Wee Loong, Daniel
dcheong at ihpc.a-star.edu.sg
Thu May 7 05:15:15 CEST 2009
You can use trjconv to extract a frame from the trajectory, e.g.
trjconv ¨Cf xxx.trr ¨Co xxx.gro ¨Cb ttt ¨Ce ttt
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of wuxiao
Sent: Wednesday, May 06, 2009 8:42 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Can we abstract any frame from the trajectory file(trr) and save it as a gro file?
Dear gmx users,
I have performed NPT MD simulations and achieved a trr file. Now I want to start another NVT MD simulations using some frame as the initial configuration. But I was puzzled by how to abstract any frame from the trajectory file and to save it as a gro file. Please give me some hints. Thank you very much!
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