hi all
i`m trying to run md on a protein-dna complex with following input
dynamcis 300000
&cntrl
imin=0, irest=0, ntx=1, nstlim=300000, dt=0.001,
drms=0.01, ntb=0, cut=999, ntpr=10, ntwx=100, ntwr=100, ntt=3,
igb=1, ntr=0, nmropt=1, tautp=1.5, gamma_ln=1, tempi=0, temp0=30
/
&wt
type='TEMP0', istep1=0, istep2=10000,
value1=0.0, value2=10.0
&end
&wt
type='TEMP0', istep1=10001, istep2=20000,
value1=10.0, value2=20.0
&end
&wt
type='TEMP0', istep1=20001, istep2=30000,
value1=20.0, value2=30.0
&end
&wt
type='END'
&end
now the problem is that the temperature crossess 10k after 0.27ps, while
as per weights given the temperature should reach 10k after 10ps.
moreover identical output was obtained when no weights were specified.
i`m absolutely clueless on how to interpret my results. is theresomething
that i`m missing out?
any guidance on how to control temperature change would be
highly
appreciated.
regards,
Manish Datt
Research Scholar
Bioinformatics Centre
Institute of Microbial Technology
Sector 39A, Chandigarh-160036
India.
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Received on Fri Oct 07 2005 - 16:53:00 PDT
