[gmx-users] shake vs settle for water

[Rahul Godawat]

Hi All,

 

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
precisely same.

Any insights would be helpful,

 

Thanks

Rahul

 

 

 

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