Hi Marek,
Which version of AmberTools did you use? You can also try "add12_6_4 .Na+,Cl- watermodel SPCE" this command (merge the two commands together), and please let me know whether it works.
Kind regards,
Pengfei
> On Feb 4, 2017, at 3:41 PM, Marek Havrila <ma.havrila.gmail.com> wrote:
>
> 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 - 14:30:02 PST
