[AMBER] STOP PMEMD Terminated Abnormally!

From: Pragya Priyadarshini <pragya.imtech.res.in>
Date: Mon, 17 Aug 2015 06:14:11 -0500


Dear Amber User,

I am doing MD simulation of Protein-DNA complex for total 80 ns. I have
been using iwrap=0 for all the production run and it worked fine till
50ns . while extending simulation run after 50ns it is unable to read
restart file. By the help of Amber mailing list I came to know that for
long run MD simulation iwrap=1 should be use.

Now I am running MD with iwrap=1, though it is reading the restart file
I am concerned that if it could affect the calculation during next MD

Any suggestion will be appreciated

Thanks and Regards

Pragya Priyadarshini
Junior Research Fellow
C/o Dr. Balvinder Singh
Bioinformatics Center (G N R P C)
Institute of Microbial Technology-CSIR
Sector 39A, Chandigarh-160036, INDIA
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Received on Mon Aug 17 2015 - 04:30:03 PDT
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