Thank you so much... I have tried to run the grompp step according to you. But it is showing "Fatal error: Syntax error - File A-T.itp, line 7 Last line read: '[ atomtypes ] ' Invalid order for directive atomtypes" I have attached the .itp file and .top file. Please kindly tell me, what to do now..
On Sun, Nov 2, 2014 at 9:15 PM, Victor Rosas Garcia <rosas.vic...@gmail.com> wrote: > just put the itp file in your working directory, and include it in the > top file of your system, so that Gromacs can find it. > > Hope this helps. > > Victor > > 2014-11-02 8:54 GMT-06:00 Kalyanashis Jana <kalyan.chem...@gmail.com>: > > Dear all, > > I am trying to run a gromacs simulation using an .itp file of an unknown > > molecule ( non protein and DNA). I don't want to put the .itp file in a > > forcefield folder and I would like put it in my working directory. Can > you > > please tell me, what is procedure to finish the energy minimization? > Please > > help me.. > > Thanks in advance, > > Kalyanashis > > > > -- > > Kalyanashis Jana > > email: kalyan.chem...@gmail.com > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Kalyanashis Jana email: kalyan.chem...@gmail.com
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