Hi Andrew! In addition to Justin's reply, I would like to point out that this is something you can easily answer yourself by building a few atoms system using your .itp file and running gmxdump to look at the actual values stored in the .tpr.
Cheers, Bogdan On Sat, Dec 8, 2012 at 6:53 PM, Andrew DeYoung <[email protected]> wrote: > Hi, > > I have been trying to rigorously check my .itp (topology) files for errors. > Is it true that .itp files allow scientific notation? > > For example, suppose that I want to specify sigma = 0.35 nm in > ffnonbonded.itp. If I enter either > > 3.50000e-1 > > or > > 3.50000E-1 > > will these entries indeed specify the value 0.35? That is, is it true that > one can use "e" or "E" to specify "times 10 raised to the power"? > > Thanks for your time! > > Andrew DeYoung > Carnegie Mellon University -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
