Hello everyone,
I am getting error when trying to run a minimisation, part of the side-chain tutorial for TI (
http://ambermd.org/tutorials/advanced/tutorial9/index.html#sidechain_mini).
The following error message:
At line 637 of file mdin_ctrl_dat.F90 (unit = 5, file = 'min.in')
Fortran runtime error: Cannot match namelist object name 0.
The code in the mdin file that I am using is:
minimisation
&cntrl
imin = 1, ntmin = 2, maxcyc = 200,
ntpr = 20, ntwe = 20,
dx0 = 1.0D-7,
ntb = 1,
icfe = 1, ifsc = 1, clambda = 0,0, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1 = ':92', timask2 = ':422',
scmask1 = ':92', scmask2 = ':422',
!method 2:
!scmask1 = '', scmask2 = ':422.HG=',
/
&ewald
/
Regards
Nubia
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Received on Wed Jan 24 2018 - 08:30:02 PST
