I think skinnb is in &ewald... - Bob Duke
----- Original Message -----
From: "Mag. Thomas Taylor" <thomas.taylor.univie.ac.at>
To: <amber.ambermd.org>
Sent: Wednesday, September 16, 2009 3:49 AM
Subject: Re: [AMBER] input file / skinnb
> On Thursday 10 September 2009 13:03:17 Carlos Simmerling wrote:
>> the best way to troubleshoot input errors in cases like this is to delete
>> one line at a time until it works.
>
> Finally I got it to work, by the modus operandi you suggested.
>
> Anyway as it turns out the skinnb parameter leads to "error in reading
> namelist cntrl". The same script without it at least gets a simulation
> going.
> According to 2.7.2 in the Amber10 Manual it should work/exist and is even
> claimed as recommended for all PME runs.
>
> Has anybody successfully used the skinnb parameter?
>
> Thank you,
> Thomas
>
>
> PS: Just in case, here is the script I use:
>
> EMIM TRIF 50: 100ps slice
> &cntrl
> imin = 0,
> igb = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> iwrap = 1,
> cut = 10.0,
>> skinnb = 4.0,
> ipol = 0,
> ntpr = 1000,
> ntwr = 0,
> ntc = 2,
> ntf = 2,
> ntt = 3,
> gamma_ln = 1.0,
> tempi = 300.0,
> temp0 = 300.0,
> dt = 0.002,
> nstlim = 50000,
> nscm = 5000,
> ntwx = 50,
> ntwv = 0,
> ioutfm = 1
> /
>> error in reading namelist cntrl
>
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Received on Wed Sep 16 2009 - 07:30:01 PDT
