[AMBER] Acpype and Gromacs

From: Ahmed Mashaly <mashaly_1988.yahoo.com>
Date: Wed, 24 Jan 2018 20:42:11 +0000 (UTC)

Sorry for this question, I don't know whether I should ask it in in Amber or Gromacs.I have a system that is minimized and well-equilibrated NVT and 5 ns NPT ... I want to run the MD in gromacs, used Acpype to convert the topology and the restart file of the equilibrated structure, manually converted WAT to SOL and Na+ to NA ... Shall I make minimization and equilibration again in gromacs or lunch the MD simulation directly? Kind Regards,Ahmed Mashaly

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Received on Wed Jan 24 2018 - 13:00:02 PST
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