Dear all, I need to add 100 molecules of a second solvent to my polymer. I do this in two solvation steps as below:
genbox -cp Solute.gro -ci Solvent1.gro -o solute-solvent1.gro -nmol 500 genbox -cp solute-solvent1.gro -ci Solvent2.gro -o solute-solvent1-solvent2.gro -nmol 100 1- Is this the correct of adding two solvents to a solute? or This has to be done in one step. 2- Does the box size (last line in gro) of solvent affect the final box size of the solute-solvent1.gro? I mean do I need to keep size of Solvent1.gro or Solvent2.gro as small as possible to avoid huge box for solute-solvent1.gro or solute-solvent1-solvent2.gro? 3- In mdp file do I have to assign the uniform solution temperature to each component or that is sufficient to have tc-grps = System ? - Thanks for your comments, Have a great weekend J. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
