Hello All,
I am generating a forcefield for n-butylammonium cation. I noticed (in
the .ac file) that protons bonded to an sp3 carbon bonded to the
positively charged N have atom type hx.
ATOM 1 N1 nbu 1 -0.086 -0.084 -0.067 0.260958
n4
ATOM 2 C1 nbu 1 -0.887 1.122 -0.504 -0.182035
c3
ATOM 3 H1 nbu 1 -0.166 1.921 -0.652 0.115811
hx <--
ATOM 4 H2 nbu 1 -1.517 1.394 0.343 0.115811
hx <--
ATOM 5 C2 nbu 1 -1.729 0.938 -1.757 -0.136020
c3
ATOM 6 H3 nbu 1 -2.313 0.018 -1.701 0.071685
hc
ATOM 7 H4 nbu 1 -1.087 0.866 -2.637 0.071685
hc
ATOM 8 C3 nbu 1 -2.684 2.121 -1.934 0.148601
c3
ATOM 9 H5 nbu 1 -3.288 1.933 -2.822 0.008458
hc
ATOM 10 H6 nbu 1 -3.379 2.151 -1.091 0.008458
hc
I went through the literature and I did not see hx atom type in the
amber atom type list (
https://emleddin.github.io/comp-chem-website/AMBERguide-AMBER-atom-types.html).
Is this atom type correct? Do I need to modify hx to hc in the .ac file
manually and generate the force field?
Please suggest.
Regards
Ranajit
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2022 - 13:37:27 PDT
