> > > Saikat Banerjee wrote:
>> I am doing some simulations in binary solvent water and DMSO using ffG43a6 >> forcefield. I need to calculate the composition fluctuation of the solvent. >> I have done that with hand-written codes using the trajectory files >> generated by GROMACS. I selected a sphere at a fixed center and noted the >> number of water and DMSO molecules within that cut-off. I would like to know >> if there are any methods to do the same within GROMACS. >> > > Have a look at: > > g_dist -dist > > -Justin > > Thanks for your reply. It could have been done with g_dist -dist or trjorder -r. But the problem here is a bit different. I wanted to compute the number of molecules within a cut-off from the center of the box, and not from the center of mass of another atom. So, the problem can be re-framed as - is there any way to fix a dummy massless atom at the box centre ? > Thanking you, >> >> Saikat >> >> -- >> ------------------------------------------------------------------- >> Saikat Banerjee >> Integrated Ph.D student >> Prof B. Bagchi's group >> Room no. 210 >> Solid State and Structural Chemistry Unit (SSCU) >> Indian Institute of Science >> Bangalore-560012 >> ------------------------------------------------------------------- >> >> > -- > ======================================== > > 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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