[AMBER] parmed add12_6_4 command error

From: Marek Havrila <ma.havrila.gmail.com>
Date: Sat, 4 Feb 2017 22:41:19 +0100

Dear AMBER users,

I spot following error:

parmed does not write correct topology after adding CCOEF of multiple atoms.
When I use next commands:

parm A.parm
add12_6_4 .Na+ watermodel SPCE
add12_6_4 .Cl- watermodel SPCE
outparm B.parm

B.parm contains CCOEF of Cl- only. Na+ is thus incomplete. It seems that
later command overwrite CCOEF field without preserving changes of earlier
add12_6_4 command. There is no error message or any indication of this
problem in output.

I need to set up simulation with NaCl.

Kind regards,
Marek Havrila
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Received on Sat Feb 04 2017 - 14:00:03 PST
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