From: Brian Radak (bradak_at_anl.gov)
Date: Thu Oct 05 2017 - 07:39:03 CDT
Why do you need the .xtc files? The .dcd files should contain the cell
vectors in binary format and, as far as I know, the NAMDEnergy plugin
should update this when it changes the coordinate information.
HTH,
Brian
On 10/05/2017 06:29 AM, Fotis Baltoumas wrote:
> Hello Shena,
>
> You could try using the topotools plugin in VMD. I know it does
> convert charmm/namd topologies to gromacs format, although I am not
> sure if it can do the opposite.
>
> However, the calculations you ask can be done with GROMACS itself,
> using the "gmx energy" function and the *.edr file produced during the
> simulation.
>
>
>
> On 10/05/2017 01:11 PM, Sneha M wrote:
>> Dear all,
>> I have simulated a protein in water with Gromacs using Charmm force
>> field. In order to calculate the internal energy of the protein, can
>> I use NAMDEnergy plugin with .xtc trajectory files?
>>
>> Thanks and regards,
>> Sneha
>>
>>
>>
>>
>
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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