[gmx-users] second line in rtp

Jozef Hritz hritz at seneca.science.upjs.sk
Mon Sep 26 15:06:27 CEST 2005


Hi,

Up to version ffG43a2, there are 8 parameters in the second line of .rtp
file. 
[ bondedtypes ]
; Col 1: Type of bond
; Col 2: Type of angles
; Col 3: Type of proper dihedrals
; Col 4: Type of improper dihedrals
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
; Col 6: Number of excluded neighbors for nonbonded interactions
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
; Col 8: Remove propers over the same bond as an improper if it is 1
; bonds  angles  dihedrals  impropers all_dihedrals nrexcl HH14 RemoveDih
     2       2          1          2        0         3      0     1

However in the higher versions (e.g. ffG43a3.rtp) there are only 4
parameters. Does it mean that values
all_dihedrals=0
nrexcl=3
HH14=0
RemoveDih=1

are put there by default?

Thanks
Jozef




More information about the gromacs.org_gmx-users mailing list