[AMBER] Error while running minimization run while doing thermodynamic integration.

From: Divya Rai <drai550.gmail.com>
Date: Fri, 25 Mar 2022 13:18:31 +0530

While trying thermodynamic integration method as in AMBER TI tutorial I am
facing an error while running minimization run as "error in reading
namelist cntrl"
my work is to calculate the free energy change of a molecule in water.
please, guide me on how to do this. I have been stuck here since a while.
My input files look like this:

minv0_1.in
COMMENT
 &cntrl
  imin = 1, ntx = 1,
  maxcyc= 500,
  ntpr = 100,
  ntf = 2, ntc = 2,
  ntb = 1, cut = 9.0,
  icfe= 1, clambda= 0.1
  ifsc= 0,
  scmask=""
 /

minv1_1.in
COMMENT
 &cntrl
  imin = 1, ntx = 1,
  maxcyc=500,
  ntpr = 100,
  ntf = 2, ntc = 2,
  ntb = 1, cut = 9.0,
  icfe= 1, clambda= 0.1,
  ifsc= 1,
  scmask=':1'
 &end


-- 
*Regards,*
*Divya Rai*
*Research Scholar*
*Department of ChemistryIndian Institute of Technology, Kharagpur*
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Received on Fri Mar 25 2022 - 01:00:02 PDT
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