Hi,
I was facing similar problem with Cl- ions when using leaprc.ff14SB, I have
used the following command to load ion parameters into tleap. I am not sure
if it will help with Co or other ions.
loadamberparams frcmod.ionsjc_tip3p
On Mon, Apr 13, 2015 at 5:20 AM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> 0 mass too..
>
> Bill
>
> <div>-------- Original message --------</div><div>From: David A Case <
> case.biomaps.rutgers.edu> </div><div>Date:04/12/2015 7:52 PM
> (GMT-08:00) </div><div>To: AMBER Mailing List <amber.ambermd.org>
> </div><div>Subject: Re: [AMBER] error in minimization </div><div>
> </div>On Sun, Apr 12, 2015, Carlos Romero wrote:
> >
> > The calcium.frcmod is:
> >
> > carlos.carlos-HP-G42-Notebook-PC:~/amber14/bin$ cat ioncalcio.frcmod
> > remark goes here
> > MASS
> > Co2+ 0.000 0.000 ATTN, need revision
> >
> > BOND
> >
> > ANGLE
> >
> > DIHE
> >
> > IMPROPER
> >
> > NONBON
> > Co2+ 0.0000 0.0000 ATTN, need revision
>
> OK: you should use the Ca+2 ions defined in atomic_ions.lib: antechamber
> won't
> help you here (it is for organic molecules). If you used the frcmod file
> above, nothing good could happen, since you have zero vdW parameters for
> your
> ion.
>
> ....dac
>
>
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--
With Regards.
Dr. Vaibhav A. Dixit,
Postdoctoral Research Scientist,
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Received on Mon Apr 13 2015 - 03:30:03 PDT
