AMBER Archive (2009)

Subject: Re: [AMBER] What should be the standard input file when imin=5

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Sep 03 2009 - 06:55:48 CDT

amber8 does not support imin=5 with ntb=1.

On Thu, Sep 3, 2009 at 3:25 AM, Ashish Runthala <askamber100_at_gmail.com>wrote:

> Hello AMBER users, Please help me out in running trajectory with imin=5,
> This was my input file.
> &cntrl
> imin=5,
> maxcyc=1,
> ntb=1,
> cut=10,
> ntr=0,
> /
>
> And i got this result.
>
> -------------------------------------------------------
> Amber 8 SANDER Scripps/UCSF 2004
> -------------------------------------------------------
>
> | Thu Sep 3 12:53:05 2009
>
>
> File Assignments:
> | MDIN: min1.in
>
> | MDOUT:
> min1.out
> |INPCRD:
> x.crd
> | PARM:
> x.top
> |RESTRT:
> min1.rst
> | REFC:
> refc
> | MDVEL:
> mdvel
> | MDEN:
> mden
> | MDCRD:
> trajectory.crd
> |MDINFO:
> mdinfo
> |INPDIP:
> inpdip
> |RSTDIP:
> rstdip
>
>
> Here is the input file:
>
> &cntrl
>
> imin=5,
>
> maxcyc=1,
>
> ntb=1,
>
> cut=10,
>
> ntr=0,
>
> /
>
>
>
> --------------------------------------------------------------------------------
> 1. RESOURCE USE:
>
> --------------------------------------------------------------------------------
> *
> | Flags: F90_DEFICIT **
> **
>
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info not found in inpcrd*
>
>
> *And this was the sander command i used.
> sander -i min1.in -o min1.out -p x.top -c x.crd -r min1.rst -x
> trajectory.crd -v mdvel -e mden
> *
> So Tell me how to solve it. What more should i add to input script or the
> sander command
>
> Thanks
> _______________________________________________
> AMBER mailing list
> AMBER_at_ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber