AMBER Archive (2006)

Subject: Re: AMBER: Long line of input

From: hornak_at_csb.sunysb.edu
Date: Wed Jul 19 2006 - 15:37:29 CDT

Dear Myunggi,

you don't say how the program fails - is there a specific error message?
Is the list of residues defined by distance or is it just a list of
residues that you manually selected for restraints?

Cheers,
-Viktor

> Dear Amber users,
>
> I'm trying to apply harmonic restraint.
> How can I solve the problem of long line input?
> The following is my input.
>
> ============================
> npt
> &cntrl
> nstlim = 50000, dt=.002,
> irest=1, ntpr=500, ntwx=500, ntx=5,
> temp0=310.0, ntt=1,
> tautp=0.4, taup=0.6, cut=9.0,
> ntb=2, ntp=2, iwrap=1,
> ntc=2, ntf=2,
> ntr=1, restraint_wt=5.0,
> restraintmask='(:1-108 & !@H=) |
> :110,111,114,117,119,120,124,125,128,134,137,138,140,142,148-152,154,155,176,178,180,182,204,213,215_at_P',
> itgtmd=1,
> tgtrmsmask=':1-108 & !@H=',
> /
> ============================
>
>
>
> --
> Best wishes,
>
> MYUNGGI YI
> ==================================
> KLB 419
> Institute of Molecular Biophysics
> Florida State University
> Tallahassee, FL 32306
>
> Office: (850) 645-1334
> http://www.scs.fsu.edu/~myunggi
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