[gmx-users] entropy calculation

[Justin Lemkul]

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

==================================================