AMBER Archive (2009)

Subject: Re: [AMBER] PME doesn't work

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Feb 23 2009 - 05:19:27 CST

there is no problem with the part you quoted, and it is not an error
message. please tell us why you think PME doesn't work.does the job
stop after this part?

it does appear that you are missing a comma in your input before
nfft1. it can be helpful to
try not having &ewald section and see if that works. you can often
troubleshoot input problems by deleting sections or keywords from your
input and trying again. this helps you find typos, etc.

are you sure you need to specify these things, such as a b c etc?

On Mon, Feb 23, 2009 at 4:43 AM, parul sharma <sharmaparul7373_at_gmail.com> wrote:
> Dear All,
>
> I did MD simulation with NVT for 100 ps, and then i proceeded with NPT,
> but when i try to include PME (the input for which is given below)
>
> &cntrl
> imin = 0, irest = 1, ntx = 7, ntb = 2, ntp = 1, pres0 = 1.0, taup = 2,
> cut = 10, tempi = 300.0, temp0 = 300.0,
> ntc=2, ntf=2, tol = 0.0001,
> ntt = 3, gamma_ln = 1.0,
> scee= 1.2, nstlim =250000, dt = 0.002,
> ntpr = 500, ntwx = 500, ntwr = 500, ntwe = 500,
> &ewald
> ew_type = 0 nfft1 = 25, nfft2 = 25, nfft3 = 20,
> a = 58.8103873, b = 47.4014584, c = 33.2335295,
> alpha = 90.0, beta = 90.0, gamma = 90.0
> order = 4, dsum_tol = 0.00001,
> /
>
> It gives me the following error in the output:
>
> | Flags: MPI
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
> | peek_ewald_inpcrd: Box info found
>
> Can anyone please help me in sorting the problem out?
>
> --
> With Best Regards
>
> Parul Sharma
> PhD Student, Durban University of Technology,
> Durban,
> South Africa
> _______________________________________________
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> AMBER_at_ambermd.org
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>

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