[gmx-users] Colchicine topology

[Mark Abraham]

Hi,

On Mon, May 28, 2018 at 9:17 AM Alex <nedomacho at gmail.com> wrote:

> Mark, please don't be one of those people telling young researchers that
> everything has already been done. :)
>

That's not my intention - someone seeking a topology would do well to a)
know the past research to inform their decisions, including whether to
repeat deliberately, and b) also ask them to share input files.


> My postdoc (a fellow, actually -- with her own project & funding) is
> reading all these horrible papers and, according to her, everything has
> been done. Drives me nuts!
>

A lot of past work is horrible, yes :-)

Mark


> Alex
>
>
> On 5/28/2018 1:11 AM, Mark Abraham wrote:
> > Hi,
> >
> > I found a couple of papers doing MD on colchicine and tubulin in a few
> > minutes on Google - maybe you should start there and also check your work
> > will be novel :-)
> >
> > Mark
> >
> > On Sat, May 26, 2018 at 8:00 AM Harutyun Sahakyan <sahakyanhk at gmail.com>
> > wrote:
> >
> >> Hi all,
> >>
> >>
> >>
> >> I use gromacs for MD simulations, but use charmm or amber force fields,
> did
> >> someone try to generate the colchicine topology? I try to do it using
> >> CGenFF, but get to high penalty score due to dihedrals. And which force
> >> field is better for protein-ligand simulation (tubulin-colchicine)?
> >>
> >>
> >>
> >> Thank you in advance,
> >>
> >> Harut
> >> --
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