Hi all,
I know this error is related to the difference in naming of water molecules
in CHARMM and AMBER, and it has been discussed before,
http://archive.ambermd.org/201609/0398.html
http://archive.ambermd.org/201609/0274.html
http://archive.ambermd.org/201410/0452.html
But I can't find a solution for that. I am trying to run Amber inputs
generated by Chamber, and to change the name of water molecules I added
this line in the &cntrl section of my input
WATNAM='TIP3',OWTNM='OH2', HWTNM1='H1',HWTNM2='H2',
But still it seems it doesn't recognize water molecues. Here is the error I
get
Hydrogen atom 23639 appears to have multiple bonds to atoms 23638 and 23640
which is illegal for SHAKEH.
Exiting due to the presence of inconsistent SHAKEH hydrogen clusters.
Does anybody know why it happens?
Thanks,
Sadegh Faramarzi,
Research Assistant
West Virginia University, Department of Chemistry
Email:safaramarziganjabad.mix.wvu.edu
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Received on Fri Apr 20 2018 - 11:00:03 PDT
