[AMBER] xmin and QM/MM

From: Åsmund Kjendseth Røhr <asmund.rohr.nmbu.no>
Date: Fri, 6 Jan 2017 09:19:33 +0000


it seems to me that there may be a bug with ntmin=3 and ifqnt=1. When ifqnt=1 the parameters in the mdout “Control data” is not updated with the &lmod inputs. Turning off QM/MM results in correctly updated “Contral data”, however, I can’t say that the output is more verbose.

Is this a known issue?



Åsmund Røhr

Input copied from mdout:

 Here is the input file:

minimise all
  iwrap =1
  imin=1,ntmin=3, maxcyc=100,drms=1e-6,
  ntpr=1, ntwx=1, ntwr=1,
  use_template = 1,
  num_threads = 10,

Control data from mdout;

Energy minimization:
     maxcyc = 100, ncyc = 10, ntmin = 3
     dx0 = 0.01000, drms = 0.00000

     xmin_method = LBFGS
     lbfgs_memory_depth = 3
     matrix_vector_product_method = forward finite difference
     xmin_verbosity = 0

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Received on Fri Jan 06 2017 - 01:30:02 PST
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