------------------------------------------------------------------------------ Free Energies for Na+ <-> K+ for various sampling times Equilibration steps for each window: 100 ------------------ data steps per window ----------------------------- 200 1000 10000 20000 200000 ---------------------------------------------------------------------- Constant energy without SHAKE -- step=1fs 1->0 -13.0 -12.5 -12.3 -10.0 -8.5 0->1 -10.2 -11.8 -10.0 -8.1 -8.1 mean -11.6 -12.2 -11.2 -9.1 -8.3 hyst 2.8 0.7 2.3 1.9 0.4 tot ps 70 273 2323 3819 35218 -- step=.5fs 1->0 -11.5 -10.8 -10.2 -10.3 -10.2 0->1 -10.6 -10.7 -10.0 -9.6 -10.1 mean -11.0 -10.8 -10.1 -10.0 -10.2 hyst 0.9 0.1 0.2 0.7 0.1 tot ps 34 122 1045 2040 20710 Constant temperature=300K with SHAKE on H -- step=1fs 1->0 -11.2 -10.9 -10.6 -9.9 -8.6 0->1 -10.5 -8.9 -8.5 -10.5 -9.1 mean -10.9 -9.9 -9.6 -10.2 -8.9 hyst 0.7 2.0 2.1 0.6 0.5 tot ps 67 224 2000 4181 36218 -- step=2fs 1->0 -9.7 -10.6 -9.0 -10.0 -9.4 0->1 -8.6 -10.1 -8.3 -10.1 -8.7 mean -9.2 -10.4 -8.7 -10.1 -9.1 hyst 0.9 0.5 0.7 0.1 0.7 tot ps 114 469 3616 8281 74837 -- step=2fs, with temperature rescaling (ntt=-100) 1->0 -10.7 -10.6 -10.0 -10.0 -9.2 0->1 -10.1 -8.5 -9.6 -8.3 -9.0 mean -10.4 -9.6 -9.8 -9.2 -9.1 hyst 0.6 2.1 0.4 1.7 0.2 tot ps 128 436 4040 7597 74837 -- same as prev, but remove c.o.m. motion at beginning of window -10.0 -8.3 7597 -- same as prev, but ntt=-1000 -9.2 -8.4 6756 -- same as prev, but equil=1000, ntt=-21000 -9.9 -8.4 7980 -- step=.5 fs, no shake, 1000 steps equil, center & temp rescale before equil 1->0 -10.7 -10.2 -9.9 -9.7 0->1 -10.8 -8.4 -10.2 -8.5 mean -10.8 -9.3 -10.1 -9.1 hyst -0.1 1.8 -0.3 -1.2 220 1056 2153 18994 -- same as above, different ('folded') starting coords -11.6 -10.3 -9.6 -9.7 -10.2 -10.1 -8.3 -8.6 mean -10.9 -10.2 -9.0 -9.2 hyst 1.4 0.2 1.3 1.1 224 1150 1954 19095 Constant temperature=300K with SHAKE on H, from 'folded' starting coords, 100 steps equil -- step=1fs 1->0 -11.9 -10.9 -9.7 -10.0 -9.2 0->1 -10.3 -10.3 -8.4 -8.5 -8.7 68 241 1919 3879 36617 mean -11.1 -10.6 -9.1 -9.3 -9.0 hyst 1.6 0.6 1.3 1.5 0.5 -- step=2fs 1->0 -11.8 -10.9 -10.2 -10.0 -8.4 0->1 -10.3 -10.3 -8.4 -8.4 -8.4 mean -11.1 -10.6 -9.3 -9.2 -8.4 hyst 1.5 0.3 1.8 1.6 0.0 136 483 3919 7719 69234 ------------------------------------------------------------------------------ ----------------------- data steps per window ----------------------- 10000 20000 30000 40000 50000 60000 70000 80000 90000 100000 --------------------------------------------------------------------- 0.5 no shake 0.5 1.0fs, shake na->k -9.7 -10.0 -8.6 -10.0 -9.5 -9.5 -9.1 -9.0 -10.1 -9.6 k->na -8.4 -8.5 -8.5 -8.7 -9.2 -9.0 -8.5 -9.0 -8.4 -9.2