Dear Sohag Biswas,
We just generated a force field for DMF - we had to correct a bug in
our dictionary of atom types for the aldehyde organic function.
The job took ~110 seconds on a laptop with 4 cores.
See
http://q4md-forcefieldtools.org/Help/DMF/ &
http://q4md-forcefieldtools.org/Help/DMF/Configuration.py
The resp inputs:
http://q4md-forcefieldtools.org/Help/DMF/Data-R.E.D.Server/Mol_m1/input1-sm_m1.in
http://q4md-forcefieldtools.org/Help/DMF/Data-R.E.D.Server/Mol_m1/input2-sm_m1.in
The FF library:
http://q4md-forcefieldtools.org/Help/DMF/Data-R.E.D.Server/Mol_m1/Mol-sm_m1-c1.mol2
The frcmod file:
http://q4md-forcefieldtools.org/Help/DMF/Data-R.E.D.Server/Data-Default-Proj/frcmod.known
The leaprc file:
http://q4md-forcefieldtools.org/Help/DMF/Data-R.E.D.Server/Data-Default-Proj/leaprc.ff13q4mdfft
regards, Francois
> I'm trying to minimize the initial structure 50 DMF. After minimization, i
> can see that my methyl hydrogens of DMF are making bond. how can i solve
> this problem. someone please help me. Here i'm giving my frcmod file and
> min.in input. Thank you.
>
> remark goes here
> MASS
> o 16.0 0.000
> c 12.0 0.000
> h5 1.0 0.000
> n 14.0 0.000
> c3 12.0 0.000
> h1 1.0 0.000
>
> BOND
> o -c 570.0 1.229
> c -h5 331.0 1.100
> c -n 490.0 1.335
> n -c3 337.0 1.449
> c3-h1 330.0 1.060
>
> ANGLE
> o -c -h5 0.000 121.59
> o -c -n 00.00 121.90
> c -n -c3 00.00 121.21
> h5-c -n 0.000 116.60
> n -c3-h1 0.000 109.47
> c3-n -c3 0.000 116.8
> h1-c3-h1 0.000 109.47
>
> DIHE
> o -c -n -c3 1 2.500 180.00 2.000
> c -n -c3-h1 1 0.000 0.00 2.000
> h5-c -n -c3 1 2.500 180.00 2.000
> c3-n -c3-h1 1 0.000 0.00 2.000
>
> IMPROPER
> h5-n -c -o 1.1 180.0 2.0
> c -c3-n -c3 1.1 180.0 2.0
>
> NONBON
> o 1.72 0.210
> c 1.93 0.105
> h5 1.55 0.015
> n 1.80 0.170
> c3 1.87 0.066
>
>
> min.in
> minimization
> &cntrl
> imin=1, maxcyc=1000, ncyc=500, cut=900,
> ntb=0, ntc=1, ntf=1, ntpr=10,ntwx=10,
> ntp=0, tempi=293, temp0=293,
> /
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Received on Wed Oct 30 2013 - 05:00:27 PDT
