[AMBER] MD simulations with jar=1 and more than one nmropt restraint

From: James Murdock <james.murdock.86.gmx.com>
Date: Wed, 8 Jun 2016 12:39:46 +0200

   Dear AMEBR users,
   In Amber16, I tried to run a simulation with 3 nmropt restraints: two normal
   distance restraints and one distance restraint to be used with the Jarzynski
   Relationship (jar=1 in the mdin file). However, pmemd dies with:
   jar option running
   In Jarzynsky runs, there must only one restrain, stopping program
   Can we expect an update where the above situation is possible? Maybe a flag
   in the .RST file to indicate which restraint is to be used with the
   Jarzynski Relationship?
   Regards,
   JM
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Received on Wed Jun 08 2016 - 04:00:03 PDT
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