NCOPY is optional, and used by LES, I believe.
Unless I'm misremembering, addles will add an NCOPY variable to the prmtop,
but tleap does not by default write that value.
HTH,
Jason
On Fri, May 3, 2019 at 12:11 PM Feng, Zimin <Feng.Zimin.hydro.qc.ca> wrote:
> OK, by examining unitio.c file in leap/src/leap folder, it looks like
> ncopy wasn't written out, although rdparm.F90 tries to read it.
> ncopy was initialized in sander.F90 *before* the attempt to read, and
> afterward it is assigned the value 0.
> I don't know if this will cause any problems but the simulations I ran
> went well so far.
> Zimin
>
>
>
> -----Message d'origine-----
> De : Feng, Zimin
> Envoyé : 3 mai 2019 11:11
> À : AMBER Mailing List
> Objet : FLAG_POINTERS in prmtop file
>
> Dear Amber community,
>
> I just found something very strange...
>
> In the prmtop file produced by leap, there are 31 numbers in the
> FLAG_POINTERS entry. But by checking rdparm.F90, there are 32 numbers to be
> read, the last one being NCOPY.
>
> I am using Amber18.
>
> Regards,
> Zimin
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
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Received on Fri May 10 2019 - 12:30:04 PDT
