I want to simulate urea and water using duffy model for urea. Now i want to
make urea molecule considering following prameter...
vdw parameters for URE
MASS
C 12.
O 16.
N 14.
H 1.00
BOND
C-O 501.0 1.265
C-N 448.7 1.350
N-H 446.9 1.000
ANGL
0-C-N 60.00 121.4
N-C-N 60.04 117.2
C-N-H 34.88 120.0
H-N-H 39.81 120.0
NONBON
C 2.1043 0.1050
O 1.6610 0.2100
N 1.8237 0.1700
H 0.0000 0.0000
this my frcmod.urea file , is this file OK ?
In the NONBON list What is represent by the 2nd coulmb?
Using this file may i creat urea molecule? or prep file needed?
whem i put flowing command in
xleap -f leaprc.ff03
UMY=loadamberparams frcmod.urea
it give at the end
UNKNOWN KEYWORD:in the parameter file
Why is it coming?
please help me
thanking u
subrata
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Received on Tue Feb 01 2011 - 07:30:04 PST
