Re: [gmx-users] Calculate NMR shift from simulation

Hi Andrea, Thanks for your precious advice. "A society with free knowledge is better than a society with free food" Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- Gromacs Users mailing list * Please search the archive at

[gmx-users] Calculate NMR shift from simulation

Hi everyone , I have the shift in peak of amide proton and amide nitrogen of my protein in various polar organic solvent (40% solvent and rest water). I have simulated the protein in same condition. There is no major structural difference observed both by CD (ellipticity) and by simulation. The

Re: [gmx-users] Calculate NMR shift from simulation

boun...@maillist.sys.kth.se [gromacs.org_gmx-users-boun...@maillist.sys.kth.se] per conto di Tushar Ranjan Moharana [tusharranjanmohar...@gmail.com] Inviato: martedì 29 dicembre 2015 9.42 A: gromacs.org_gmx-users@maillist.sys.kth.se Oggetto: [gmx-users] Calculate NMR shift from simulation Hi everyone , I have the s