Re: [gmx-users] PMF curve in umbrella sampling

6.0904546 5006.0461636 On Fri, Aug 29, 2014 at 11:52 PM, Justin Lemkul wrote: > > > On 8/29/14, 2:08 PM, Mana Ib wrote: > >> Dear Users, >> >> I am doing an umbrella sampling for a protein-ligand complex, wherein I >> first did an SMD run for 500 ps a

[gmx-users] PMF curve in umbrella sampling

Dear Users, I am doing an umbrella sampling for a protein-ligand complex, wherein I first did an SMD run for 500 ps and generated 500 configurations, the COM distances for these configurations start at 1.25nm for conf0 and so on till 6.4nm for conf500. Hence I used a 0.05nm spacing to select confi