[gmx-users] Simulated annealing

Xavier Periole periole at inka.mssm.edu
Wed Jul 30 20:23:00 CEST 2003

I guess you have been reading papers from NMR procedures to 
generate their models corresponding to the data. If that what you 
are doing It would be easier to get a program that NMR people 
use, is is probably implemented 
It seeems difficult to do that automatically in gromacs, at least for me.
I guess you that could modify the strength of the constant on the angles
and bonds in the parameter file and do that for each temperature you
need but that's gonna to be a pain in the ...
I don't know what you are doing but I can assure you that at 10000 K 
the system is pretty flexible. Try to simulate it for 10 ps at 10000 K 
and look at the trajectory !! It should convice you. But I don't know if
it is relevant for your problem. 


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