Hi!
I have been trying to run the following input file in amber21 for Gaussian
Accelerated MD but it keeps sending me the following error message: error
in reading namelist cntrl
By running: sander -O -i md.in -o md-1.out -p dip.top -c dip.crd -r
md-1.rst -x md-1.nc
Here I attached the file:
--------------
&cntrl
imin = 0, irest = 0, ntx = 1,
nstlim = 1000, dt = 0.002,
ntc = 2, ntf = 2, tol = 0.000001,
iwrap = 1, ntb = 1, cut = 8.0,
ntt = 3, temp0 = 300.0, tempi = 300.0,
ntpr = 50, ntwx = 50, ntwr = 500,
ntxo = 1, ioutfm = 1, ig = -1, ntwprt = 22,
igamd = 1, iE = 1, irest_gamd = 0,
ntcmd = 200, nteb = 200, ntave = 100,
sigma0P = 6.0,
/
-------------------
Does anyone can see something wrong? Thanks in advance for your help!
--
Gustavo Ramírez
Ph.D. Student, Chemistry
Geo-Chem
gerardo_ramirez_ruiz.brown.edu
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Received on Tue Mar 21 2023 - 16:30:03 PDT
