[AMBER] Restarting constant pH replica exchange MD

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Fri, 10 May 2024 14:09:06 +0530

Dear Experts,
 I run constant pH replica exchange molecular dynamics. I have six
replicas. In each replica I set the following parameters.

nstlim=20000, numexchg=20000, (total steps is 20000*20000)
But it takes many days to complete the run. If my run crashes for some
reason, how can I restart the run? Using the "ntwr" option I can generate a
restart file (ncrst) for coordinate (-c option). But how is the "cpin"
restart (-cprestart option) file generated? 

-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Fri May 10 2024 - 02:00:02 PDT
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