[gmx-users] changing simulation length with lambda for TI

Soren Enemark blegbirk at yahoo.dk
Thu Jul 6 16:54:48 CEST 2006

 Dear all,
 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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