AMBER Archive (2002)

Subject: Re: How to convert oldparmtop to newparmtop?

From: A.Madhumalar (malar_at_mbu.iisc.ernet.in)
Date: Thu Oct 17 2002 - 12:05:29 CDT

 Thanks a lot for all your responses. but when i tried Minimization
 using oldparmtop, oldinpcrd(amber5), i am getting the following errs
1.it is taking long time even for one step, when i kill the process i am
getting the output like this.
 
&cntrl
  maxcyc=2, imin=1, cut=9.0,
  scee=1.2, ntpr=1,
  ntmin=1, scnb=2.0,
 &end

   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags:
 getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info not found in inpcrd

what is going wrong? Thanks for any help.

regards,
Madhu

On Wed, 16 Oct 2002, David A. Case wrote:

> On Wed, Oct 16, 2002, A.Madhumalar wrote:
>
> > Is there any way to convert oldparmtop,inpcrd(amber5/amber6) to
> > newparmtop, inpcrd(amber7)? Thanks for any help.
>
> Not really, other than by building the system again in LEaP.
>
> There should be no reason to need to do this: all of the amber programs
> continue to read the old prmtop format as well as the new one. (Exception
> might be for GB simulations in sander, but there you need to re-build
> the system with LEaP anyway, in order to get the proper dielectric radii
> set up -- that information was not in the old prmtop files.)
>
> ..hope this helps...dac
>
>