AMBER Archive (2009)
Subject: RE: [AMBER] Maxwell-Boltzmann distribution and ig=-1
From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Mar 31 2009 - 22:52:42 CDT
> L. S. Caves, J. D. Evanseck, and M. Karplus, “Locally accessible
> conformations of proteins: Multiple molecular dynamics simulations of
> crambin”,* *Protein Science* *(1998), 7649-666.
> In the last paper (which is old) they advocate using multiple short
> simulations with new velocity assigments. I think the only way to do this
> AMBER is by setting ntx=0, irest=1, and ig=-1 otherwise the same
> will be assigned for all simulations. Some results have interesting
> and I was wondering what seeds were used, and hence what initial
> were being assigned.
IG is unfortunately only written if ntt=2 or ntt=3 even if you have ntt=0
and are assigning velocities at a finite temperature. Hence the seed that
was used is missing from your output files unfortunately and there is really
no way to recover what it was. However, for future runs you could edit
mdread.f as follows:
else if( ntt == 4 ) then
write(6,'(/a)') 'Nose-Hoover chains'
write(6,'(5x,(a,f10.5))') 'gamma_ln=', gamma_ln
write(6,'(5x,(a,i8))') 'number of oscillators=', nchain
else if ( ntt == 0 .and. irest == 0 .and. temp0 > 0.0d0 ) then
write(6,'(/a)') 'Initial Temperature Generation:'
write(6,'(5x,4(a,i8))') 'ig =',ig
| Assistant Research Professor |
| San Diego Supercomputer Center |
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