[gmx-users] Charmm-Gui output to Gromacs

[Justin Lemkul]

On 5/4/18 5:35 AM, Mark Abraham wrote:
> Hi,
>
> Charmm-GUI writes GROMACS files natively, doesn't it?

It does. I haven't run the Glycan Reader directly but it is embedded as 
a component of the Quick MD Simulator, which gives all necessary GROMACS 
input files (coordinates, topology, and .mdp).

-Justin

> Mark
>
> On Fri, May 4, 2018 at 10:16 AM Frederic Schneider <
> frederic.schneider at tu-bs.de> wrote:
>
>> Hello everyone,
>>
>> i would like to convert the topology files from the output of the
>> Charmm-Gui/Glycan Reader(.psf file) to the Gromacs format (.itp, .top).
>>
>> Is there a preferred script or program to do this task?
>>
>> Best regards,
>>
>> Frederic
>>
>> Frederic Schneider, M.Sc.
>> TU Braunschweig
>> Institut für Medizinische und
>> Pharmazeutische Chemie
>> Beethovenstraße 55
>> 38106 Braunschweig
>> Tel.:+49 (0)5 31/ 391 84 51
>>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
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jalemkul at vt.edu | (540) 231-3129
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