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*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 25 2022 - 01:00:02 PDT
