I will use Gromacs to calculate the chemical potential difference of solvation
a surfactant molecule on the surface.
System covers water molecules covered with surfactant molecules.
I will apply flat-bottom restraint to the surfactant molecules in order to
stabilise them on surface. I will not let them to go inside the bulk.
My question is how should I re-weight the free energy value to remove the
effect of flat-bottom restraint potential?
Thanks in advance.
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.