[gmx-users] applying harmonic restraint

devawati dutta devawatidutta at gmail.com
Mon Jul 18 15:00:44 CEST 2011

Dear sir
I want to apply harmonic restraint to the entire structure by 2.4 kcal/mol/A
and will perform energy minimization by steepest descent method followed by
100 ps simulation for DNA-drug complex.I need to reduce the harmonic
restaint slowly to zero by decreasing the force constant value. But I don't
know where to decrease the force constant value. Where i will reduce the
value in .mdp file? How can I apply harmonic restraint in whole structure?

With regards,
Devawati Dutta,
Project Assistant Level-III
Infectious Diseases and Immunology Division
Indian Institute of Chemical Biology (A Unit of CSIR)
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