[gmx-users] shake vs settle for water
godawr at rpi.edu
Wed Jun 7 19:15:24 CEST 2006
I am using Groamcs 3.2.1 for my simulations, I am having some problems with
an interfacial system when I use SETTLE as opposed to SHAKE to constrain OH
bonds and HOH angle in water. As a matter of fact I did various simulations
of liquid vapor interface simulations of water, SETTLE gives me absurd
numbers while SHAKE gives consistently good results . I have looked up the
mailing list as well as manual for differences in SHAKE and SETTLE, but
apart from the statement that SETTLE Is better than SHAKE I dint find much.
Any ideas on how to resolve this.
When I look at OH bond and HOH angle distribution from SETTLE and SHAKE it's
Any insights would be helpful,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users