[gmx-users] entropy calculation

[pooja_gupta at nccs.res.in]

thanks for reply

i am using Gromacs 4.5.5 version
command
g_anaeig -v *.trr -entropy  -s *.tpr -extr -f *.pdb -rmsf -3d -comp

-Pooja
>
>
> On 7/17/13 7:28 AM, pooja_gupta at nccs.res.in wrote:
>> Hi Justin
>>
>> When i used g_anaeig option for the calulation, i choose system as an
>> option i got an error "Segmentation fault (core dumped)"
>
> Please provide the exact sequence of commands you used, copied and pasted
> from
> your terminal.  Please also specify which Gromacs version you are using.
>
> -Justin
>
>>>
>>>
>>> On 7/16/13 4:30 AM, pooja_gupta at nccs.res.in wrote:
>>>> Hi gmx users
>>>>
>>>> I took a natural protein fold and unfolded with simulated annealing
>>>> molecular dynamics (SAMD). Now I have folded and unfolded structure. I
>>>> want to calculate statistically entropy difference of the two system.
>>>>
>>>> Can we do with gromacs???
>>>> what is the correct protocol ??
>>>>
>>>
>>> g_anaeig allows for the calculation of entropy based on the
>>> quasiharmonic
>>> approach.
>>>
>>> -Justin
>>>
>>> --
>>> ==================================================
>>>
>>> Justin A. Lemkul, Ph.D.
>>> Postdoctoral Fellow
>>>
>>> Department of Pharmaceutical Sciences
>>> School of Pharmacy
>>> Health Sciences Facility II, Room 601
>>> University of Maryland, Baltimore
>>> 20 Penn St.
>>> Baltimore, MD 21201
>>>
>>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>>>
>>> ==================================================
>>> --
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>>
>>
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
> ==================================================
> --
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