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Amber 18 SANDER 2018
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| Run on 11/05/2019 at 09:27:41
| Executable path: sander
| Working directory: /users/C3N/C3N_in_water
| Hostname: xxxxx
[-O]verwriting output
File Assignments:
| MDIN: min.in
| MDOUT: min_C3N_water.out
|INPCRD: C3N_WAT.inpcrd
| PARM: C3N_WAT.prmtop
|RESTRT: min_C3N_water.rst
| REFC: C3N_WAT.inpcrd
| MDVEL: mdvel
| MDFRC: mdfrc
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
| MTMD: mtmd
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
Here is the input file:
minimisation
&cntrl
imin = 1, ntmin = 2,
maxcyc = 1000,
ntpr = 10, ntwe = 10,
ntb = 1,
ntr = 1, restraint_wt =15.00,
restraintmask= 'C3N',
icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1 = ':C3N', timask2 = '',
scmask1 = ':C3N', scmask2 = ''
/
&ewald
/
error in reading namelist cntrl
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Received on Tue Nov 05 2019 - 06:30:03 PST
