Hello Amol,<br>
I think you can generate the .gro file from your .pdb file with:<br>
editconf -f input.pdb -o output.gro<br>
As I am a new user I donīt know yet what you can do with the topology
file, I also have the same problem because I would like to generate ice
topologies... But at least the .gro file I think itīs possible for you
to create. I holp it helps you,<br>
Best regards,<br>
Fernando Mattio<br><br><div><span class="gmail_quote">2005/10/17, Amol D. Atre <<a href="mailto:ssb4@udct.org">ssb4@udct.org</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>Hello all,<br><br>Tried to create topology (.top) and coordinate (.gro) files of 1 NH3<br>molecule using PRODRG program available online. But the program removes<br>all the Hydrogen atoms and returns an error that it does not support
<br>mono/di atomic molecules.<br><br>Can anybody explain to me the significance of removal of Hydrogen atoms (I<br>mean why they are removed?). Does it mean that one cannot generate .top<br>and .gro files for a single molecule like NH3 or H2O? and one has to have
<br>more than two molecules in order to generate .top and .gro files.<br><br>Waiting for suggestions/replies eagrly as I am badly stuck with this problem.<br><br>Thanking in advance.<br><br>Regards,<br>Amol D. Atre.<br>Lab
No.A002,<br>Chemical Engineering Department,<br>Mumbai University Institute of Chemical Technology,<br>Matunga(E), Mumbai-400019.<br><br>_______________________________________________<br>gmx-users mailing list<br><a href="mailto:gmx-users@gromacs.org">
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