Re: [AMBER] sander: Cannot match namelist object name scee

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Thu, 25 Nov 2010 22:11:26 -0500

Hi,

Starting with Amber version 11 scee was removed from the cntrl namelist.

This is one of the first hits found by putting scee
into the serach bar at http://ambermd.org/
http://dev-archive.ambermd.org/201002/0025.html

gobble, gobble
scott

On Fri, Nov 26, 2010 at 01:34:00PM +1100, Andre Serobian wrote:
> Hi there I am getting the following the message when trying to run a short equilibration for minimisation and molecular dynamics.
> ---------------------------------------------------------------------
> Cannot match namelist object name scee
> namelist read: misplaced = sign
> Cannot match namelist object name 1.2
> ---------------------------------------------------------------------
>
> The code in the md file that sander is trying to read is:
>
> ---------------------------------------------------------------------
> # production dynamics 10ps
> &cntrl
> imin = 0,
> ntx = 1, irest = 0,
> scee = 1.2,
> ntt = 1, temp0 = 288.0, tautp = 2.0,
> ntwr = 1000, ntwx = 1000,
> ntc = 2, tol = 0.00001,
> cut = 10.0,
> ntpr = 100,
> ntr = 1,
> ntb = 2, ntp = 1,
> nstlim = 10000,
> &end
> Restrain DNA residues
> 500.0
> RES 1 16
> END
> END
> -----------------------------------------------------------------
>
> This is using amber 11, I did not have this error with amber 10.

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Received on Thu Nov 25 2010 - 19:30:03 PST
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