Re: [gmx-users] potential energy per molecules or per mole

ntire system containing N molecules, in the other it is per molecule. You do not weigh x kilos per Dhawal, you just weigh x kilos. Alex On 8/26/2018 9:02 PM, Dhawal Shah wrote: > Greetings! > > I am confused about the units of potential energy in gromacs. I have > performed si

[gmx-users] potential energy per molecules or per mole

Greetings! I am confused about the units of potential energy in gromacs. I have performed simulations of pure monoethanol (MEA) systems with certain parameters. The three systems I simulated consisted of 2400, 2800, and 3200 molecules of MEA, respectively, at 298 K and 1 bar. After reaching equili

Re: [gmx-users] Hydrogen bond with chlorine

will omit the angular criterion entirely. Erik Erik Marklund, PhD Postdoctoral Research Associate Department of Chemistry Physical & Theoretical Chemistry Laboratory University of Oxford South Parks Road Oxford OX1 3QZ On 10 Feb 2014, at 09:15, Dhawal Shah wrote: > HI there, > >

[gmx-users] Hydrogen bond with chlorine

HI there, I have been working on simulations of Urea and Chloride based compounds. In order to analyze my results, I am trying to find hydrogen bond between urea and chlorine. However, I believe, g_hbond only account for O and N atom type hydrogen bonds. How can I find number of hydrogen bon