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,
 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

Reply via email to