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