Hi Ehud, Did you mean that i can simply specify Sigma and Epsilon? The thing is that i didn't want to obtain a zero potential , but rather maintain the repulsive term of the LJ interaction. What would you specify then, for the C6 and C12 parameters?
Amir On Wed, Jul 28, 2010 at 3:00 PM, Ehud Schreiber <[email protected]>wrote: > Hi Amir, > > > > Are you sure you’re giving the parameters indeed as C_6 and C_{12}? > > According to the combination rule in the [ defaults ] section, you may be > giving the two parameters directly as sigma and epsilon; sigma=0 (as well as > epsilon=0) would give an identically zero potential . See sections 5.3.3 and > 5.7.1 in the manual (version 4.0). > > > > -- > gmx-users mailing list [email protected] > http://lists.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 >
-- gmx-users mailing list [email protected] http://lists.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
