subject:"\[gmx\-users\] \-vsite in Umbrella sampling"

Re: [gmx-users] -vsite in Umbrella sampling

2013-04-04 Thread Erik Marklund

I always do. There's nothing particular about umbrella sampling in this respect. On 4 Apr 2013, at 17:33, raghav singh wrote: > Hello Fellow Users, > > I have a question regarding US simulation. > I am interested to know that can I treat hydrogens as virtual sites in US > simulations?? > I have

[gmx-users] -vsite in Umbrella sampling

2013-04-04 Thread raghav singh

Hello Fellow Users, I have a question regarding US simulation. I am interested to know that can I treat hydrogens as virtual sites in US simulations?? I have very large protein complexes and to use higher time stepping during simulations...I am thinking to use -vsite option. what do you guys sugg