[AMBER] Energy file generation problem of pmemd.cuda

From: Meng Wu <wumeng.shanghaitech.edu.cn>
Date: Sat, 7 Jul 2018 13:02:17 +0000

Deal all,

    I am going to get the energy file during the MD process with Amber16 just like the .edr file in gromacs, and I have learned that the '-e mden' of sander maybe it's want I want. But when I tried "pmemd.cuda -O -i -p -o -r -x -e ###.mden" with the pmemd.cuda, there was no .mden file generated. Does this mean that pmemd.cuda does not support generating .mden files?

     I want the energy file to do the energy decomposition, so if there is any other way to do this or get the energy file, please kindly give me some clues. Thank you very much!

All the best,
Meng Wu

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Received on Sat Jul 07 2018 - 06:00:01 PDT
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