[gmx-users] 2016H66 force field

Patrick Fuchs patrick.fuchs at univ-paris-diderot.fr
Sun Feb 18 14:40:17 CET 2018

Hi Anjana,
if you use the files from 2016H66 (see my previous message) and the 
statement #include "ffG2016h66.itp" in your top file, no need to change 
anything (provided you use a correct itp file for your molecule, e.g. 
the CiEj on my github website). All the parameters that were changed 
from 53A6 to 53A6_OXY are properly included in the 2016H66 files.


Le 18/02/2018 à 04:55, Anjana Jayasinghe a écrit :
> Dear All,
> I would like to know that do we need to change bond lengths and bond angles such as gb_1, gb_18, ga_12 and ga_15 (according to OXY) for MD simulations of CiEj or PEO molecules when we use 2016H66 force field?
> Thank you.

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