[gmx-users] how heat and deform a structure?

Geraudis Mustelier gera at ict.cim.sld.cu
Fri Dec 14 18:10:42 CET 2001


I would like to do a simulated annealing but I have a doubt. If I do not
want to begin the simulated annealing from the original conformation, hence,
to deform the structure previously. Perhaps, to heat the structure little by
little until taking it a new conformation, then starting from this new
structure the simulated annealing. The objective is to explore other
structure's conformations and, if it is possible, to verify if among the
obtained conformations (local energetic minimum) repeats the original

Is this possible? How can make it?

Thank you.

 MSc. Geraudis Mustelier-Portuondo

 Center of Molecular Immunology
 Calle 216 esq. A 15, Atabey, Playa
 A. Postal 16040, Havana 11600, CUBA

 email: gera at ict.cim.sld.cu

 Tel: 53-7-214335
 Fax: 53-7-335049

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