[AMBER] Regarding restarting from RST files using pmemd.cuda

From: Midhun K Madhu <midhunk16.iiserb.ac.in>
Date: Mon, 19 Aug 2019 16:23:03 +0530

Hi all,

I am running a 500ns long simulation using pmemd.cuda. I am parting it into
10 steps, each step having 50ns. In the first step, 0 to 50 ns, second 50
to 100 ns and so on.

My question is, is it fine to consider the restart file(.rst) generated at
the end of the first step to start the next step using pmemd.cuda program?
Will it be a continuous run? As there is another option of pmemd.cuda.DPFP
which will give more accurate restart files, I am a bit concerned about the
restart files generated using pmemd.cuda.

Also, what is the difference between pmemd.cuda and pmemd.cuda.SPFP?


Ph.D Student
Dept. of Biological Sciences
IISER Bhopal
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Received on Mon Aug 19 2019 - 04:00:01 PDT
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