Re: [AMBER] Amber21 help!

From: Monsurat M. Lawal via AMBER <amber.ambermd.org>
Date: Tue, 21 Mar 2023 19:40:56 -0500

Hello,
See the link to join GAMD discussion http://miaolab.org/GaMD/contact.html
You can also ask Prof. Miao directly (miao.ku.edu) if nothing seems
forthcoming.

Best wishes.
Monsurat


On Tue, Mar 21, 2023 at 6:14 PM Ramírez, Gustavo via AMBER <
amber.ambermd.org> wrote:

> 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 - 18:00:03 PDT
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