[AMBER] frcmod.urea

From: subrata paul <paul.subrata34.gmail.com>
Date: Tue, 1 Feb 2011 20:37:49 +0530

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
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