On Fri, Oct 14, 2005, FyD wrote:
>
> We ran IGB=5, ntt=1 MD simulation using amber8 on SGI/Altix...
>
> If we use:
> &wt type='REST', istep1=0, istep2=2500000,
> value1=XXX, value2=1.0, /
> &wt type='REST', istep1=2500001, istep2=22500000,
> value1=1.0, value2=1.0, /
> &wt type='REST', istep1=22500001, istep2=25000000,
> value1=1.0, value2=0.0, /
>
> (1)
> &wt type='REST', istep1=0, istep2=2500000,
> value1=0.0, value2=1.0
> does not seem to work, i.e. in the sander ouput, we get:
> NMR restraints: Bond = 0.00 Angle = 0.000 Torsion = 0.000
> "Bond = 0.00" => always = 0.0 independently of the step number
>
> but (2)
> &wt type='REST', istep1=0, istep2=2500000,
> value1=0.1, value2=1.0
> seems to work...
> "Bond = Y.YYY" Y.YYY is not anymore = 0.000
>
> It is ok using "value1=0.1", but it is strange it does not work with
> "value1=0.0".
This sounds like the problem addressed by bugfix.48. Have you applied that
correction?
....regards...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Oct 14 2005 - 16:53:00 PDT
