How can I keep the protein rigid or at least put a hefty restraint on the protein atoms using CHARMMING?
Thx for answering :)
Hiqmet Kamberaj
You can do it as you could do it in charmm scripting:
1) cons fix select protein end
This would fix all the protein atoms at their initial reference structure.
or
2) cons harm force @k mass select protein end comp
This would use harmonic restraints of the type ~K*(r(t)-r(0))^2, where r(0) are initial reference structure saved in 'comp=(xcomp,ycomp,zcomp)' vector and r(t) is position at time t. Using this approach, the atoms of protein are only allowed having small fluctuations around their initial reference positions. 'mass' keyword stands for defining 'K' proportional to atom mass.
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