[gmx-users] restraint-lambdas for position restraints in hamiltonian exchange
dejun.lin at gmail.com
Sat Aug 3 06:14:43 CEST 2013
I went through the manual and couldn't find any definite answers to the
First, I wonder if the reference positions of position restraints, not just
the force constants, of different replicas are exchanged in hamiltonian
exchange based on restraint-lambdas? For example, if I have 1 molecule that
has 2 structures, say, A and B and the following 2-component
restraint-lambdas: 1.0 1.0 with replica 0 starting in A and replica 1 in B,
would the exchange between replica 0 and 1 yield anything meaningful ? In
other word, would the relaxation towards the other structure occur in both
states once an exchange was accepted?
Another question is what types of restraints can restraint-lambdas act on?
For example, bond/angle/distance/position restraints, COM-pulling potential
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