Dear Gargi
You might be interested by data in R.E.DD.B.
See
http://q4md-forcefieldtools.org/REDDB/download.php
- R.E.DD.B. code (if known)
-- Molecule keyword
-- Molecule name *
-- Author lastname
-- Theory level/Basis set
Text Urea
Search... [Done]
Result(s) for search by Molecule name urea
Project name Urea
Project code W-80
See
http://q4md-forcefieldtools.org/REDDB/projects/W-80/
the leap script:
http://q4md-forcefieldtools.org/REDDB/projects/W-80/script1.ff
no need to create a frcmod file as there is no missing FF parameters
when using parm99.dat.
now if you DO want to create your own frcmod file:
go in $AMBERHOME/dat/leap/parm/
you will find there many examples of frcmod files...
regards, Francois
> I want to prepare a .frcmod file for urea. The angle and respective force
> constant values I have found in literature are given below :
>
> bond angle ?o (deg) K? (kJ mol-1)
> O-C-N 121.4 690
> N-C-N 117.2 636
> C-N-H 120.0 390
> H-N-H 120.0 445
>
> How should I proceed to convert the angle force constant values to
> respective values/units suitable for AMBER ?
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Received on Tue Mar 19 2013 - 06:00:04 PDT
