You should try first the official tutorials from the amber site.
https://ambermd.org/tutorials/
On Mon, Mar 21, 2022, 11:09 PM SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
wrote:
> Dear Users,
>
> I want to study equilibrium solvation energy for different ligand systems
> solvated to TIP3P/TIP4P. I came to know that can be done with TIMD. As we
> are using AMBER for MD in our lab, I have tried to run a test job for a
> system following this link
> http://ringo.ams.stonybrook.edu/index.php/AMBER_TI_Tutorials. But I am
> stuck with the minimization step with the error message: "error in reading
> namelist cntrl".
> I have checked the manual about the keywords but couldn't resolve the
> issue. I am attaching the sample input for your reference. Any help will be
> highly appreciated.
>
> COMMENT: this is a minimization
> &cntrl
> imin = 1, ntx = 1,
> maxcyc=500,
> ntpr = 100,
> ntf = 2, ntc = 2,
> ntb = 1, cut = 9.0,
> icfe=1, clambda = 0.1,
> ifsc=1,
> scmask=':1',
> &end
>
>
> with regards,
> Satyajit
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Received on Tue Mar 22 2022 - 07:00:02 PDT
