Dear All,
I am starting to use amber03 force field, but I have found something very
strange for proper angle dihedral.
On the basis of definition of proper dihedral function in AMBER and GROMACS
manual I aspect that the following conversion from amber to gromacs:
k_n(GROMACS)=4.18/2 V_n (AMBER)
where n= multiplicity.
If I compare ffbonded.itp file in ffamber03 folder and the parameter
reported in amber I find something very strange and I do not understand
what it is right:
constant angle
multiplicity
AMBER: X C CN X 8.00 180 2
GROMACS X C CN X 16.736 180 2
# kn= 4.18/2 V_n
constant angle
multiplicity
AMBER: X C NA X 5.648 180 2
GROMACS X C NA X 5.648 180 2
# kn= 4.18/4 V_n
the ratios between kn and Vn are different.
Have someone some suggestions or explanation?
Thanks in advance
Elisa
--
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
Università di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Skype: elisa.frezza
Emai: [email protected]
[email protected]
--
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
Università di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Skype: elisa.frezza
Emai: [email protected]
[email protected]
--
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