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
