[gmx-users] LJ Plot

[Justin A. Lemkul]

nishap.patel at utoronto.ca wrote:
> Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:
> 
>   How does sigeps read the input file? I tried using sigeps to plot LJ 
> for different solutes in solvent and it gives me the same C6 and C12 
> value, when it runs, which seems a weird.
> 
> c6    =  1.00000e-03, c12    =  1.00000e-06
> sigma =      0.00000, epsilon =      0.00000
> Van der Waals minimum at 0, V = nan

g_sigeps does not take any input file.  It produces an LJ curve based on command 
line parameters.  I guess this is not what you are after, although that's 
exactly what it sounded like from your last post.  Perhaps you need to re-phrase 
your question.  If you just want to plot van der Waals energy terms, use 
g_energy to pull them out of the .edr file.

-Justin

> 
> Is it the default?
>>
>>
>> nishap.patel at utoronto.ca wrote:
>>> Hello,
>>>
>>>   Is there an option to plot Lennard Jones potential? I tried  
>>> looking through the list and manual but I did not find any  
>>> suggestions on how I could plot a LJ 6-12 potential plot.
>>>
>>
>> g_sigeps
>>
>> -Justin
>>
>>> Nisha
>>>
>>>
>>
>> -- 
>> ========================================
>>
>> Justin A. Lemkul
>> Ph.D. Candidate
>> ICTAS Doctoral Scholar
>> MILES-IGERT Trainee
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
>> ========================================
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> 
> 
> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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