[gmx-users] parameters for bond types for GROMOS force field.

James Starlight jmsstarlight at gmail.com
Fri Jun 8 19:22:23 CEST 2012

I've found that information in ffbonded.itp but I'm not sure about exactly
meaning of some types.

E.g I'm looking for bond type for simple double bond between C=C as well as
C=N ( here both atoms in 5-m ring) atoms pairs. Should I use for the first
#define gb_15       0.1390  8.6600e+06
; CH2  -  C, CR1 (6-ring)       800

  and for the second one ;

#define gb_11       0.1340  1.0500e+07
; C  -  N, NZ, NE       900

Thanks for help


2012/6/8 Mark Abraham <Mark.Abraham at anu.edu.au>

> On 9/06/2012 12:00 AM, James Starlight wrote:
>> Dear Gromacs Users!
>> I'm looking for description of the parameters of bonds terms ( termed as
>> the gb_# in the topology.top file) . Could you tell me where I could find
>> such descriptions for all possible bond types ?
> See manual for literature references for the force field components.
> Mark
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