Question: constant-pH to standard MD

From: Yasser Bruno Ruiz Blanco (
Date: Fri Aug 24 2018 - 02:34:43 CDT

Hi all,

Here is a probably odd question:

What difference there might be, according computational performance and
physical description of the system, between a standard MD simulation and a
constant pH simulation with 0 (or a very very low number) of switching
steps. (i.e. the switching will always give an energy that most probably
lead to a non acceptable change)

I am looking for the easiest way of continuing -directly- a standard MD
from the final state of a constant pH MD. But this can only makes sense if
the computational performance will not suffer too much and in no systematic
perturbation is introduce to the velocities or energy of the system after
the "unsuccessful" switching attempts.


This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:11 CST