[gmx-users] changing simulation length with lambda for TI
blegbirk at yahoo.dk
Thu Jul 6 16:54:48 CEST 2006
I am wondering if the number of steps in TI simulations need to be the
same for all lambda-values. My question comes a situation where I wanted
to remove an ion. Once this ion is turned into a dummy atom, it floats around
and I expect that the phase space to sample becomes much larger, right?
On the other hand, when it is captured within a structure the phase space
to sample over should be smaller.
So, the question is, does it make any sense to increase the simulation
length as I am removing the ion?
thanks in advance,
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