[AMBER] H3O+ force field file

From: 강지영 <physbio.naver.com>
Date: Tue, 06 Jul 2010 09:52:17 +0900

Dear Amber users,
I am writing to ask you concerning ff parameters of H3O+.
I found an "H3O+ force field file" in the following site;
http://www.pharmacy.manchester.ac.uk/bryce/amber
I made a topology file using a prep file, PREPH3O.DAT. In
this file, atom types of H3O+ are the same as a type of
water molecules.
(In the ORG1.frcmod file, force parameters are the same
as a type of water molecule)
But, when I performed MD simulations using this topology
file, the geometry of H3O+ was incorrectly changed, led
to a strange structure!
Do I need any other force constants or something like that
for information about H3O+ ?
Thanks in advance.
best regards
JK
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Received on Mon Jul 05 2010 - 18:00:03 PDT
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