On 29/04/2021 07:26, Ojet wrote:
> Dear ambers expertsI did REMD according to the tutorial. After the simulation is over, an error is reported when using “ extract_300k_traj.x” script to extract the temperature trajectory:
> remdtraj requested in trajin but this NETCDF trajectory does not contain temperatures! Trajectory will be processed as replica traj.
> The “extract_300k_traj.x” script is as follows:
> #!/bin/csh
> ptraj 5EK4_1.prmtop << EOF
> trajin remd.mdcrd.001 remdtraj remdtrajtemp 300
> trajout remd.300K.mdcrd nobox
> go
> EOF
Hi, I already replied before. Please try using cpptraj rather than ptraj. In fact, I thought ptraj wasn't even any longer within the distribution...
Cheers,
Charo
--
Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
UK
https://charodelgenio.weebly.com
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Received on Thu Apr 29 2021 - 02:00:02 PDT
