Thanks Mark and Baptiste, yes its case insensitive for atomtype names. I have changed all names and its working now :-)
regards, On Thu, Jun 20, 2013 at 2:55 PM, Baptiste Demoulin <[email protected]>wrote: > Hi, > > GROMACS is indeed case insensitive when it comes to atomtypes. I had the > same problem a while ago. The simplest way to deal with it is just to add a > letter at the end of your atomtypes. > > > > > 2013/6/20 Mark Abraham <[email protected]> > > > 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 > > > -- > 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
