[AMBER] restarting MDs generated in Amber10 with Amber12

From: Silvia Bonomo <silvia.bonomo.sund.ku.dk>
Date: Wed, 11 Jun 2014 08:52:29 +0000

Dear Amber users,

My group recently moved from Amber 10 to Amber 12 software package.
Is it possible to restart MDs using the new version of Amber?
I know that scee and scnb are no longer allowed in the sander input file and that the
information about the electrostatic and Van der Waals interactions are now in the prmtop file (amber 12), so
I was thinking to prepare a new topology file from the pdb generated by the last frame of the simulation and use this as new parameter file for restarting the MD.
Do you think that this could be a feasible approach?

Thanks for your attention.

Best regards,

Silvia Bonomo


Silvia Bonomo
PhD student
Department of Drug Design and Pharmacology
Faculty of Health and Medical Sciences
University of Copenhagen
Universitetsparken 2
DK-2100 Copenhagen
Denmark

silvia.bonomo.sund.ku.dk<mailto:silvia.bonomo.sund.ku.dk>


[Description: SUND_bomaerke_UK]






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Received on Wed Jun 11 2014 - 02:00:02 PDT
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