AMBER Archive (2004)

Subject: Re: AMBER: Troubles in the NTP simulation: "vlimit exceeded".

From: Jiten (jiten_at_postech.ac.kr)
Date: Tue May 04 2004 - 05:58:20 CDT


Hello,

You could probably mininize few thousand steps before MD. You could also
reduce the dt to 1fs or even less at the beginning of the MD. It it works
then it is fine. Otherwise think about other options. You can find from
Amber Mail reflector.

Best wishes,

Jiten

----- Original Message -----
From: "√úlo Lille" <lille_at_hermes.chem.ut.ee>
To: "Amber List" <amber_at_scripps.edu>
Sent: Tuesday, May 04, 2004 7:16 PM
Subject: AMBER: Troubles in the NTP simulation: "vlimit exceeded".

> Dear AMBER users,
>
> In our attemps to carry out NTP simulations of organic molecule
> consisting of about one thousand atoms, we meet steadily a trouble:
> "vimit exceeded".
> We add our controll parameters
>
> # Control section
> &cntrl
> ntwx = 500, ntpr = 500,
> ntt = 0, temp0 = 300.0, tempi = 300, tautp = 0.1,
> scnb = 2.0, scee = 1.2, dielc = 1, cut = 12.0,
> ntb = 2, ntc = 1, ntf = 1, pres0=100,
> nstlim = 51000, dt = 0.0020,
> ntp = 1,
> ibelly = 0, ntr = 0,
> imin = 0, irest = 0, ntx = 1, nmropt = 1,
> &end
>
> &ewald
> skinnb = 2.0,
> nbflag = 1,
> &end
>
> &weight
> type = 'TEMP0', istep1 = 1, istep2 = 500, value1 = 0.0, value2 =
> 300.0,
> &end
>
> &weight
> type = 'TEMP0', istep1 = 501, istep2 = 50500, value1 = 300.0, value2 =
> 300.0,
> &end
>
> &weight
> type = 'TEMP0', istep1 = 50501, istep2 = 51000, value1 = 300.0, value2
> = 0.0,
> &end
>
> &wt
> type='END'
> &end
> &rst IAT(1) = 0 &end
> END
>
>
> Sincerely,
> √úlo
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