Probably Mark On Jun 20, 2013 11:42 AM, "gromacs query" <[email protected]> wrote:
> Dear All, > > I have a complex A-B (not covalent bonded) > > I want to use oplsaa.ff atom types original for A and all are in .top files > in which some parameters are changed and I have another directory with > modified just atomtype names oplsaa.ff files (for B) that is ffbonded.itp, > ffnopnbonded.itp, atomtypes.atp are modified with all the atomtype names > with lowercases thinking that it will avoid over riding and mixing of > parameters (as some of angles and dihedrals are common). > > for example (there are many) > > WARNING 4 [file A.top, line 342]: > Overriding Ryckaert-Bell. parameters. > > showing old and new values. The old values are from modified > oplsaa.ff/ffbonded.itp in which I have already used lowercase atometype > names. > > Using gmxdump I can see system B is using modified oplsaa.ff. So does this > mean Gromacs is case insensitive as I get warning even I used lowercase > letters? > > regards, > -- > 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
