R.E.DD.B.: code W-80

Upload 18-10-2008 09:07 (Day-Month-Year, Paris time)

Information about the Author (who submitted the project in R.E.DD.B.)

Firstname Jeff

Lastname Schwinefus

Institute St. Olaf College

City Northfield, mn

Country USA

General information about the Project

Molecule keywords

CH4N2O

Amide

Carbamide

Diaminomethanal

Denaturant

Abstract

RESP atomic charges for urea (using a single conformation and 2 molecular orientations) based on the HF/6-31G* theory level using R.E.D.-III. Charges suitable for MD simulations using the Cornell et al. AMBER force field (and/or its different adaptations).

Is the project published NOT YET

"Whole molecule" or "Molecule fragment" type projectWHOLE MOLECULE

Interface R.E.D. used ? YES

Charge derivation procedure

Number of Tripos mol2 file(s) provided by the author(s) 1

Contain charge values & information about molecular topology

No	Name	Download	Wikipedia	3D Display 1	3D Display 2
1	Urea

Number of molecule(s) used in the charge derivation procedure 1

File(s) provided to the PDB format

No	Molecule name	Conformation No	Reorientation procedure	Mol. orientation No	Download	Wikipedia
1	Urea	1	Rigid Body Reorient Algo	2

Information regarding Quantum Calculations

Geometry optimization

Program 1 GAUSSIAN 2003

Theory level 1 HF

More information 1 Opt=Tight

Basis set 1 6-31G*

Molecular electrostatic potential computation

Program 2 GAUSSIAN 2003

Theory level 2 HF

More information 2 IOp(6/33=2) NoSymm

Basis set 2 6-31G*

Algorithm CONNOLLY SURFACE

Information about the charge fit

Program RESP

Number of stage(s) 2

input of stage 1

input of stage 2

Files the author of the project wishes to provide...

A script to convert Tripos mol2 file(s) into LEaP OFF library(ies) (for AMBER)...

A script to convert Tripos mol2 file(s) into RTF or PSF library(ies) (for CHARMM)...

A file to provide new force field parameters compatible with the Tripos mol2 file(s)...

A file (choice made by the author) to provide more information about the project...

Download the whole project...