AMBER Archive (2007)

Subject: AMBER: Needed help regardng Simulated Annealing

From: Anju Sharma (anju.020384_at_gmail.com)
Date: Thu Apr 12 2007 - 00:07:14 CDT

Hi,

Wht i hv done so far is prepared dna str usng nucgen nd its .prmtop nd
inpcrd files r ready in vacuum as well as in water.
Now i wnt to run Simulated annealing so prepared following input file:
---------------------------------------------------------------------------------
simulated annealing protocol, 20 ps

 &cntrl

    nstlim=20000, pencut=-0.001, nmropt=1,
    ntpr=200, ntt=1, ntwx=200,
    cut=15.0, ntb=0, vlimit=10,
 /
 &ewald
    eedmeth=5,
 /
 &wt type='TEMP0', istep1=0,istep2=5000,value1=600.,
            value2=600., /
 &wt type='TEMP0', istep1=5001, istep2=18000, value1=600.0,
            value2=100.0, /
 &wt type='TEMP0', istep1=18001, istep2=20000, value1=0.0,
            value2=0.0, /

 &wt type='TAUTP', istep1=0,istep2=5000,value1=0.4,
            value2=0.4, /
 &wt type='TAUTP', istep1=5001,istep2=18000,value1=4.0,
            value2=4.0, /
 &wt type='TAUTP', istep1=18001,istep2=19000,value1=1.0,
            value2=1.0, /
 &wt type='TAUTP', istep1=19001,istep2=20000,value1=0.1,
            value2=0.05, /

 &wt type='END' /
------------------------------------------------------------------

Now whn i run dis file wth command

sander -O -i anneal.in -o tga_ann.out -c tga_vac.inpcrd -p tga_vac.prmtop -r
tga_vac_ann.rst -x tga_vac_ann.traj

thn dere is no error, immediately command prompt appears, bt dese output
files are nt generated

Cn u pls tell me where m wrong, is dere is ny error in ny input file. 

-- 
Anju Sharma
Project Fellow,
NIT, Hamirpur (H.P.)

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