AMBER Archive (2006)

Subject: Re: AMBER: Problem with specifying NOSHAKEMASK

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Sun Dec 03 2006 - 07:48:56 CST

you need to give more detail such as which amber version you are using.

Gobind Singh Bisht wrote:

> dear users,
> Sander is not accepting the NOSHAKEMASK string that i
> entered in the input file.
> the input file is:
> -------------------------------------------------------------------------------------------------------------
>
> md equilibration for 100ps of energy minimised atpase
> &cntrl
> imin=0,
> ntx=1,
> ntpr=100,
> ntwx=100,
> nstlim=50000,
> dt=0.002,
> cut=12.0,
> ntb=0,
> igb=1,
> ntt=3, gamma_ln= 1.0,
> tempi=0.0, temp0=300.0,
> ntc=3, ntf=1, jfastw=4,
>
> noshakemask=":2076-2086,2336-2346,2261-2266,1609-1619,1869-1879,1794-1799,
> 2530-2540,2790-2800,2715-2720,3268-3290,3210-3222",
> /
> -----------------------------------------------------------------------------------------------------------------------------------
>
> sander is giving the following error in the output file:
> ------------------------------------------------------------------------
> Error in group input::atommask.f::tokenize
> illegal symbol in maskstr:
> ------------------------------------------------------------------------
> Can anybody please help me figure out what wrong.
> thanx
> gobind

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