AMBER Archive (2004)

Subject: AMBER: md problem

From: Volodymyr Zloy (vzloy_at_yahoo.com)
Date: Wed Sep 15 2004 - 11:03:29 CDT

Dear Amber users,

 

I have input file for md simulation.

 

molecular dynamics run
 &cntrl
    imin=0,irest=0, ntx=1, tempi=0.,
    scee=1.2, cut=9.0,
    ntt=1, temp0=50.0, tautp=0.2,
    ntp=1, taup=0.2, npscal=1,
    ntb=2, ntc=2, ntf=2, nsnb=25,
    nstlim=500, iwrap=1,
    ntwe=100, ntwx=100, ntpr=25,
    ntr=1,
 &end
Restrained solute
 50.0
FIND
* * * *
SEARCH
RES 1 436
END
END
eof

Unfortunatly, It doesn't work. I have in log file next:

 

fmt: read unexpected character
apparent state: internal I/O
last format: (i5)
lately reading sequential formatted internal IO

What can you reccomend me?

 

Volodya

                
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