On 24/04/2021 02:07, Ojet wrote:
> Hello,
> I 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
I think it would be a good idea to try using cpptraj, rather than ptraj. Could you try that, please?
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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Apr 24 2021 - 00:30:02 PDT
