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,
Søren
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
