AMBER Archive (2002)

Subject: Re: Tutorial Error Message

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Thu Aug 29 2002 - 10:22:25 CDT

Hi Joel,

for sander of amber7, you need to remove "ndfmin = 0", "ntcm = 0",
"init = 3" , and "tauts = 0.2" from the min_ntr.in. These were
carried over from the amber6 version.

Best regards

Holger

> --------------------
> Initial minimization w/ position restraints on DNA, 9.0 cut
> &cntrl
> ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
> ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
>
> ntf = 1, ntb = 1,
> cut = 9.0, nsnb = 10,
>
> ibelly = 0, ntr = 1,
>
> imin = 1,
> maxcyc = 1000,
> ncyc = 5000,
> ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
>
> ndfmin = 0, ntcm = 0, nscm = 0,
> init = 3, t = 0.0, dt = 0.002,
>
> temp0 = 300.0, tempi = 300.0,
> ig = 71277, heat = 0.0,
> ntt = 0,
> tautp = 0.2, tauts = 0.2,
> vlimit = 20.0,
>
> ntc = 1, tol = 0.0005,
>
> &end
> Hold the DNA fixed
> 500.0
> RES 1 20
> END
> END
> -------------------- 

-- 
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++