Dear Amber users
I am trying to calculate the absolute free energy of ligand but every time
I am getting an error as below:-
*At line 637 of file mdin_ctrl_dat.F90 (unit = 5, file = 'min.in
<
http://min.in>')Fortran runtime error: Cannot match namelist object name ”*
My input files are as under:-
*minimization*
&cntrl
imin = 1, ntmin = 2,
maxcyc = 100,
ntpr = 20, ntwe = 20,
ntb = 1,
ntr = 1, restraint_wt = 5.00,
restraintmask='!:WAT & !.H=',
icfe = 1, ifsc = 1, clambda = 0.0, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1=':1', scmask1=':1',
timask2=”, scmask2=”,
/
&ewald
/
*heating*
&cntrl
imin = 0, nstlim = 10000, irest = 0, ntx = 1, dt = 0.002,
nmropt = 1,
ntt = 1, temp0 = 300.0, tempi = 5.0, tautp = 1.0,
ntb = 1,
ntc = 2, ntf = 1,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000,
ntr = 1, restraint_wt = 5.00,
restraintmask='!:WAT & !.H=',
icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1=':1', scmask1=':1',
timask2=”, scmask2=”,
/
&ewald
/
&wt
type='TEMP0',
istep1 = 0, istep2 = 8000,
value1 = 5.0, value2 = 300.0
/
&wt type = 'END'
/
*pressurising*
&cntrl
imin = 0, nstlim = 10000, irest = 1, ntx = 5, dt = 0.002,
ntt = 1, temp0 = 300.0, tautp = 1.0,
ntp = 1, pres0 = 1.0, taup = 2.0,
ntb = 2,
ntc = 2, ntf = 1,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 5000,
ntr = 1, restraint_wt = 5.00,
restraintmask='!:WAT & !.H=',
icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1=':1', scmask1=':1',
timask2=”, scmask2=”,
/
&ewald
/
Could you please suggest me where I am doing wrong?
Thanks in advance
Sadaf
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Received on Mon Sep 30 2019 - 04:00:02 PDT
