On Tue, Jul 19, 2011 at 12:43 PM, Noel O'Boyle wrote:
> On 19 July 2011 11:34, Martin Kamp Jensen
> wrote:
> > On Tue, Jul 19, 2011 at 11:13 AM, Noel O'Boyle
> wrote:
> >>
> >> We really could do with a MD guy on the team. Hint hint. It might just
> >> take a few minutes to patch up xtcformat.c
On Tue, Jul 19, 2011 at 12:43 PM, Noel O'Boyle wrote:
> On 19 July 2011 11:34, Martin Kamp Jensen
> wrote:
> > On Tue, Jul 19, 2011 at 11:13 AM, Noel O'Boyle
> wrote:
> >>
> >> We really could do with a MD guy on the team. Hint hint. It might just
> >> take a few minutes to patch up xtcformat.c
On 19 July 2011 11:34, Martin Kamp Jensen wrote:
> On Tue, Jul 19, 2011 at 11:13 AM, Noel O'Boyle wrote:
>>
>> We really could do with a MD guy on the team. Hint hint. It might just
>> take a few minutes to patch up xtcformat.cpp. Nudge nudge. :-)
>
> I'm not an MD guy, I'm not even a biochemist.
On Tue, Jul 19, 2011 at 11:13 AM, Noel O'Boyle wrote:
> We really could do with a MD guy on the team. Hint hint. It might just
> take a few minutes to patch up xtcformat.cpp. Nudge nudge. :-)
>
I'm not an MD guy, I'm not even a biochemist. I'm just a computer scientist
trying to help biochemists
We really could do with a MD guy on the team. Hint hint. It might just
take a few minutes to patch up xtcformat.cpp. Nudge nudge. :-)
On 18 July 2011 13:50, Martin Kamp Jensen wrote:
> Hello,
> I am trying to read an XTC file generated by GROMACS with no luck.
>
> From the command line,
>>
>> oba
Hello,
I am trying to read an XTC file generated by GROMACS with no luck.
>From the command line,
obabel path/totraj.xtc -O test.pdb
results in
*** Open Babel Warning in OpenBabel::XTCFormat::ReadMolecule
> Error: number of atoms in the trajectory (X) doesn't match the number of
> atoms in
