[AMBER] parmchk2

From: Alesadi, Amirhadi <amirhadi.alesadi.ndsu.edu>
Date: Fri, 23 Apr 2021 03:26:23 +0000

Hello,

I am Amirhadi Alesadi, PhD student of Civil Engineering at North Dakota State University, Fargo, ND.

I have a question about Ambertools.

I am using antechamer to generate the force field parameters of the polymer chain. For the chains composed of 3000 atoms or less, I successfully generated the "prmtop" and "inpcrd" files.

However, for larger system the following command takes much longer time:

parmchk2 -i my.mol2 -f mol2 -o my.frcmod

For running the "parmchk2" every time it takes more than 10 hours to finish the job.

This is my question, is there any way to increase the number of processors used for this job to speed up the code?

Regards,

Amirhadi

---
Amirhadi Alesadi
Ph.D. Student
Department of Civil & Environmental Engineering
North Dakota State University
NDSU Dept. 2470
PO Box 6050
Fargo, ND 58108-6050
amirhadi.alesadi.ndsu.edu
[cid:43f6df44-4020-4f69-80f0-8f199fdb1cee]

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Received on Thu Apr 22 2021 - 20:30:02 PDT