GitHub - sgarrettroe/mdTrajToResponseFunction: convert a gromacs water trajectory into a 2D or 3D spectrum

Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
confout.gro		confout.gro
ener.edr		ener.edr
energy.xvg		energy.xvg
equilibrate.mdp		equilibrate.mdp
frame1.ndx		frame1.ndx
frames1-10.ndx		frames1-10.ndx
freqTrajToR5.c		freqTrajToR5.c
grompp.log		grompp.log
grompp.mdp		grompp.mdp
grompp.mdp~		grompp.mdp~
h2o.top		h2o.top
h2o.tpr		h2o.tpr
h2o_a.gro		h2o_a.gro
h2o_b.gro		h2o_b.gro
h2o_c.gro		h2o_c.gro
h2o_d.gro		h2o_d.gro
h2o_end.gro		h2o_end.gro
h2o_spc.top		h2o_spc.top
h2o_spce.top		h2o_spce.top
md.log		md.log
md.mdp		md.mdp
md.mdp~		md.mdp~
mdTrajToFreq_OD.c		mdTrajToFreq_OD.c
mdTrrToFreq.c		mdTrrToFreq.c
mdout.mdp		mdout.mdp
minframe.trr		minframe.trr
minimize.mdp		minimize.mdp
spce_dw_parameters.txt		spce_dw_parameters.txt
spce_parameters_stats.txt		spce_parameters_stats.txt
spce_trr_parameters.txt		spce_trr_parameters.txt
testmin.tpr		testmin.tpr
testtrjconv.xtc		testtrjconv.xtc
testtrjconv0.gro		testtrjconv0.gro