On Mon, Mar 30, 2009 at 06:43:37AM -0600, Peter Tieleman wrote: > Hi, > > I noticed several comments on problems with POPE in vacuum. I haven't > made POPE systems in quite a while, but perhaps it would be an idea to > temporarily set the charge of the H-atoms on the NH3+ group to zero, or > add exclusions between the H atoms and the phosphate oxygens. I haven't > tried this with inflategro but setting the charges to 0 did help with > manipulating POPE lipids when I worked on OmpF. Just don't forget to > revert to the original itp file for real work.
I can confirm that. I've used inflategro recently with POPE. in one case no problems, in another I indeed solved it by decreasing the charges. cheers, marc -- Marc F. Lensink (Ph.D.) Structure and Function of Biological Membranes SFMB Centre for Structural Biology and Bioinformatics CSBB Université Libre de Bruxelles (ULB) [email protected] Boulevard du Triomphe - CP 263, B-1050 Brussels, Belgium tel: +32 2 650 5411 secr: +32 2 650 2013 fax: +32 2 650 5425 _______________________________________________ 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
