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I'm trying to write a trajectory dcd file (20 frames) with CHARMM, read it with MDAnalysis (eventually select some frames), write it with MDAnalysis and read it back with CHARMM.
When I try to read the trajectory back in CHARMM, reading tmp.dcd instead of relax0.dcd, CHARMM is only able to read the first frame, then it exits with
***** LEVEL -1 WARNING FROM <REATRJ> *****
***** INPUT TRAJECTORY NOT SET UP.
******************************************
When reading the first frame of tmp.dcd, CHARMM prints the following:
NUMBER OF COORDINATE SETS IN FILE: 20
NUMBER OF PREVIOUS DYNAMICS STEPS: 0
FREQUENCY FOR SAVING COORDINATES: 1
NUMBER OF STEPS FOR CREATION RUN: 0
While with the original file relax0.dcd , CHARMM prints the following:
NUMBER OF COORDINATE SETS IN FILE: 20
NUMBER OF PREVIOUS DYNAMICS STEPS: 1
FREQUENCY FOR SAVING COORDINATES: 1
NUMBER OF STEPS FOR CREATION RUN: 20
Do you have any suggestion on how to get a CHARMM-compatible dcd file?
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Hi,
I'm trying to write a trajectory dcd file (20 frames) with CHARMM, read it with MDAnalysis (eventually select some frames), write it with MDAnalysis and read it back with CHARMM.
My python code looks simply like this:
When I try to read the trajectory back in CHARMM, reading tmp.dcd instead of relax0.dcd, CHARMM is only able to read the first frame, then it exits with
When reading the first frame of tmp.dcd, CHARMM prints the following:
NUMBER OF COORDINATE SETS IN FILE: 20
NUMBER OF PREVIOUS DYNAMICS STEPS: 0
FREQUENCY FOR SAVING COORDINATES: 1
NUMBER OF STEPS FOR CREATION RUN: 0
While with the original file relax0.dcd , CHARMM prints the following:
NUMBER OF COORDINATE SETS IN FILE: 20
NUMBER OF PREVIOUS DYNAMICS STEPS: 1
FREQUENCY FOR SAVING COORDINATES: 1
NUMBER OF STEPS FOR CREATION RUN: 20
Do you have any suggestion on how to get a CHARMM-compatible dcd file?
Thank you in advance for your help,
Ute
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