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merging trajectories
#37941 06/21/20 06:22 AM
Joined: Oct 2019
Posts: 22
vht Offline OP
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Joined: Oct 2019
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Hi there,

I used the following script to merge two trajectories into one but nothing is written in the merged .dcd

! Read topology and parameter files
stream toppar.str

read the psf and coordinate file
read psf card name complex-neutralized.psf
read coor card name complex-equil.crd

!Read input trajectories
open read unit 40 file name complex-equil-1.dcd
open read unit 41 file name complex-equil-2.dcd

!Write output coordinate
open write unit 60 file name ret_complex-merge.dcd

! New, merged trajectory
merge coor first 40 nunit 2 begin 0 output 60 skip 1000- ! one frame/ps is all we need

Is there anything that I need to add or changed?

Re: merging trajectories
vht #37944 06/21/20 04:52 PM
Joined: Sep 2003
Posts: 8,549
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rmv Online Content
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The BEGIN 0 seems a bit odd; were the input .dcd files generated with CHARMM?

The output log file may have some clues.

Rick Venable
computational chemist

Moderated by  lennart, rmv 

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