Identify the equations into which they are inserted. Apply scaling parameters to change the units. Learn to check others' work before investing months of effort ;-)
Mark On Thu, Apr 18, 2013 at 5:39 PM, 라지브간디 <[email protected]> wrote: > Dear gmx, > > > I m having a confusion of using the literature value of non-bonded ( > charmm format) to use in gromacs over charmm27.ff ? > > > For example, the literature reported the Carbon nonbonded as ( sigma > =3.83, epsilon -0.0262 ), whereas the charmm27.ff in gromacs- ffnonbonded > value listed for Carbon listed as (sigma 0.356359487256, epsilon 0.46024). > > > so whats is the procedure to convert this literature value favor to > charmm27 in gromacs? > > > Thanks in advance. > > > > > Regards > > > Rajiv > > > > > > -- > 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 > -- 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
