Hello Justin,
Thanks for your help.
Your response:
No, you need the [defaults] directive from the force field. If you
want to make
a completely custom entity, then build your own, although likely most of the
highest-level force field files are going to be the same. You can always add a
new [atomtypes] directive in a proper location in your topology.
Comment: So you are saying I need to refer to the [defaults]
directive so I need to include {#include "charmm27.ff/forcefield.itp"}
on my topology file? Below is the [defaults] directive for CHARMM. I
can simply add my...
>> -CgenFFbon.itp (bonded, angle, dihedral parameters,etc)
>> -CgenFFnb.itp (nonbonded LJ values)
>> -CgenFF.atp (atom type file)
to this section?
****************************************************************
* Charmm to Gromacs port writted by *
* Par Bjelkmar, [email protected] *
* Alternative correspondance: *
* Erik Lindahl, [email protected] *
****************************************************************
#define _FF_CHARMM
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 1.0 1.0
#include "ffcharmm27nb.itp"
#include "ffcharmm27bon.itp"
**???{ #include add new CgenFFbon.itp and CgenFFnb.itp here? }???** ?
Or would I need to create one almost identical to this except
replacing the old ffcharm27.itp with my new Cgen.itp files?
This is my sample topology. Your last statement said I could add
[atomtypes] to this section. So I can simply include the [defaults]
directive but just add the Cgenffbon.itp and cCgenffnb.itp to this
section here?
;SAMPLE topology:
;
;
; Include forcefield parameters
#include "charmm27.ff/forcefield.itp"
**???{ #include add new CgenFFbon.itp and CgenFFnb.itp here? }???** ?
#include "drug.itp"
[ system ]
; Name
DrugName
[ molecules ]
; Compound #mols
DDD 1
Thanks again for your help. Greatly appreciated!!
Fabian Casteblanco
Rutgers University
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