[gmx-users] Fene and Quartic Potential

[PAUL NEWMAN]

Dear all:

I want to use Fene Potential and Quartic Angle Potential which both
are available in the new gromacs version 3.3 . What I want to know is
how can I  set up the parameters for these potential in my *.itp file.
Ok my try is here. Are the possition of the parameters  ok? and Are
the number of functs ok for boht Fene and quartic?. I took the
information from the manual reference 3.3 ( page 97 ). Thanks in
advance.

;FORCE FIELD  FOR POLYELECTROLYTES WITH COUNTERIONS
[ defaults ]
 1       2

[ atomtypes ]
; name  bond_type    mass    charge   ptype     sigma      epsilon

[ nonbond_params ]
; i    	j	funda       sigma          epsilon

;;COUNTERIONS

[ moleculetype ]
; molname       nrexcl

[ atoms ]
;id type resnr residu  atom  cgnr   charge

;;POLYELECTROLYTE

[ moleculetype ]

; molname       nrexcl

[ atoms ]
;id    type  resnr   residu    atom     cgnr  charge

[ bonds ] ; FENE potential
;  i   jfunct   bo      kb
   1   2  7      2        7

[ angles ] ; QUARTIC ANGLE potential
; i  j  kfunct th0  C0  C1  C2  C3  C4
  1  2  3  6   180   0   0   5   0   200


-- 
Cheers,

Paul
National Tsing Hua University (ÇåÈA´óŒW)

ÖxÖxÄãµÄŽÍæ
I appreciate your help. Thanks!
Os agradezco la ayuda. Gracias!
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