Dear Gromacs users... I am new to gromacs...
I have not understood this " In your shell configuration file (e.g. .bashrc for bash or .cshrc/.tcshrcfor tcsh) you should use a command analogous to: source /usr/local/gromacs/bin/GMXRC near the end of that file. " can any one please tell me what is this.. nirmal On Mon, Jan 9, 2012 at 1:48 PM, Mark Abraham <[email protected]>wrote: > On 9/01/2012 6:54 PM, Nirmal Prasad wrote: > >> Dear Mark, >> >> Thanks for responding. >> >> I am new to Gromacs. >> >> I am working on Cytochrome P 450 proteins, these proteins contain HEME >> group. >> >> For MD run should I prepare separate protein and HEME group topologies >> and reconstruct protein-HEME complex. Is this procedure is correct or >> not. >> > > A [moleculetype] cannot have covalent bonds with atoms outside itself. So > whether your HEME group bonds covalently determines what can be found in a > [moleculetype]. > > Mark > > > >> nirmal >> >> >> >> On 1/9/12, Mark Abraham<[email protected].**au<[email protected]>> >> wrote: >> >>> On 9/01/2012 6:42 PM, Nirmal Prasad wrote: >>> >>>> Hello, >>>> >>>> I am working on Heme containing proteins, is it necessary to treat >>>> Heme group as Ligand. >>>> >>> What do you mean by "treating as a ligand"? >>> >>> Mark >>> -- >>> gmx-users mailing list [email protected] >>> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >>> Please search the archive at >>> http://www.gromacs.org/**Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >>> >>> > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<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
