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
