[gmx-users] shake vs settle for water

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,

Re: [gmx-users] shake vs settle for water

Rahul Godawat wrote: 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