Hi dear all.
I have loaded frcmod.ionslrcm_cm_spce and frcmod.ionsjc_tip3p and prmtop
and inpcrd files were saved ok.
Thanks everybody for your help.
Regards
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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
With Regards.
Dr. Vaibhav A. Dixit,
Postdoctoral Research Scientist,
Etherow F40/6,
AstraZeneca,
Charter Way,
Silk Road Business Park,
Macclesfield,
Cheshire,
England,
SK10 2NX
Ext. No. 20278
Email: Vaibhav.Dixit.astrazeneca.com
Moblie Number: +44-7448233157, +91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
Please consider the environment before printing this e-mail
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 13 2015 - 10:30:03 PDT
