[gmx-users] less number of 1-4 parameter combination

ANINDITA GAYEN aninditagayen at yahoo.co.in
Tue Jun 24 16:21:02 CEST 2008

Hi all,

I have built a topology file for chaps in OPLS force field with inserted hydrogen atoms along with bonds, angles, dihedrals etc parameters using the original topology from prodrg2. The problem is now,

grompp results as,
Generated 342378 of the 342378 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 342288 of the 342378 1-4 parameter combinations
Excluding 3 bonded neighbours for DRG 1
Excluding 2 bonded neighbours for SOL 4108
processing coordinates...

why 342288 of the 342378 1-4 parameter combinations are generated?
Help is requested

yours sincerely,

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