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 Sun Oct 27 2013 - 21:30:02 PDT
