From: varun dewaker (varun_dewaker1986_at_yahoo.com)
Date: Tue Apr 02 2019 - 03:59:15 CDT
Dear NAMD users, my question is regarding the non-binding energy calculation. I want to calculate the non-binding energy from 26 GB trajectory file generated by 100ns MD simulation.
My first question is to confirm that this energy calculation runs only on a single processor or it is possible to run it on multicore or on GPU enabled system (since it takes a lot of time in the calculation).
Another question is that it is possible to calculate non-binding energy without uploading the trajectories in the VMD.kindly suggest the syntax for this (without uploading the trajectories in VMD) since I am unable to upload all trajectories due to the limitation of RAM.
Regards,Varun Kumar DewakerResearch FellowQSAR & Molecular Modelling LabMPC Division (CSN-202)CSIR- Central Drug Research InstituteLucknow - 226031 (U.P), IndiaMob:+918860194990
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