francesco.oteri at gmail.com
Thu May 3 17:04:52 CEST 2012
free-energy = no
in my .mdp file, but I still see this value in g_energy.
It should be absent or always 1 while the values by g_energy are close to 1
but still fluctuating along the trajectory.
So, can you explain me how the value is used by gromacs?
2012/5/3 Justin A. Lemkul <jalemkul at vt.edu>
> On 5/3/12 10:52 AM, francesco oteri wrote:
>> Dear gromacs users,
>> I am using g_energy to extract energies and I noticed that, amon the
>> there groups like Lamb-Protein,Lamb-Water_and_**ions and other names I
>> dont know.
>> I am wondering whether exist a guide explaining the differet contribution
>> by g_energy;
> Most are fairly obvious, others are discussed on gromacs.org. In the
> case of "Lamb-" terms, these are the lambda values when the free energy
> code is being utilized.
> 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
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Cordiali saluti, Dr.Oteri Francesco
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