Re: [AMBER] Amber stuck on Control data for the run

From: Matias Machado <mmachado.pasteur.edu.uy>
Date: Wed, 12 May 2021 11:00:41 -0300 (UYT)

Dear Victoria,

Is it possible you are missing a ',' at the end of the 'cut = 12' statement in the input file?

Best,

Matías

------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
[http://www.sirahff.com]

----- Mensaje original -----
De: "Victoria E Hill" <vehill1.sheffield.ac.uk>
Para: "AMBER Mailing List" <AMBER.ambermd.org>
Enviados: Miércoles, 12 de Mayo 2021 7:11:49
Asunto: [AMBER] Amber stuck on Control data for the run

Hi,

I am trying to run a minimisation
pmemd -O -i minw1.in -o minw1.out -inf minw1.inf -c v32_w.crd -ref
v32_w.crd -r v32_w.min1 -p v32_w.top
This is my input file

Initial minimization solvent + ions
 &cntrl
  imin = 1,
  maxcyc = 10000,
  ncyc = 5000,
  ntb = 1,
  ntr = 1,
  cut = 12.0
  restraint_wt=50.0,
  restraintmask=':1-678'
 /

But it keeps getting stuck in the output file at the 2. Control data for
the run part

--------------------------------------------------------------------------------
   2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

default_name

General flags:
     imin = 1, nmropt = 0

Nature and format of input:
     ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
     ntxo = 2, ntpr = 50, ntrx = 1, ntwr =
  1
     iwrap = 0, ntwx = 0, ntwv = 0, ntwe =
  0

Can anybody advise? I am using Amber20.

Thanks,
Victoria
-- 
*Victoria Hill*
PhD student, Craggs lab
Department of Chemistry
University of Sheffield
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Received on Wed May 12 2021 - 07:30:02 PDT
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