> I don't understand how you manage to simulate in the NVT ensemble > without using pbc or any other way to define the limits of your > system? How do you then make a difference with NVE?
Hmm ... pretty simple perhaps I'm doing something wrong. I generate a frozen box of the water and my solute and gradually warm it up in the NVT ensemble. I'm looking to study the droplet evaporation in full vacuum. I am also using an angular comm_mode for both the solvent and the solute in this system, which I forgot to mention previously. Otherwise my simulation setup is entirely unremarkable. > To avoid molecules to go far far far away you can define a dummy > atom at the center of your system and define distance restraint. > The water molecules would not be able to further than a given > distance. You might have to define a lot of distance restraints, though! I will look at the manual on this. Seems it would be fairly simple to write a little something to generate these constraints automatically for all the water in my system. Perhaps I have gone about this all wrong for my spherical droplet evaporation in vacuum. If you have any recommendation, that would be much appreciated. Thanks again, Anthony -- Anthony B. Costa Purdue University Department of Chemistry 560 Oval Drive, #365 West Lafayette, IN 47907 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
