<div dir="ltr">Hi,<div> </div><div>First, it's in a.u, so bohr radius (0.53 to get Å)</div><div> </div><div><div>First CV1 ranges from 4 to 5.5 Å </div><div>CV2 ranges from 1.7 to 3.1 Å</div><div> </div><div>What do you mean by "should be" ?</div><div>It's the value form your input (the CV1 start at 1.7Å) or the one you want (at CV1 = 1.7Å my reaction is "finished") ?</div><div> </div><div>If it's the first case, that's wierd. If it's the second either you started from 4Å and it's easier to explore longer distance (so you'll have to put a wall to force the exploration to go the other way), if you've started from 5.5Å, you can restart. </div><div> </div><div>For the CN, for a very simple example you ideally go for 0 (nothing) to 1 (you put one atom near the other) </div><div> </div><div>Metadynamics can be restarted: either without new hills, or with new hills (the same, like 1e-3/15 steps or you can change), but if i'm correct you cannot add new colvar.</div><div>Restarting is the same as a standard MD (and with RESTART_METADYNAMICS)</div><div> </div><div> </div> <div> On Tuesday, April 28, 2015 at 2:10:13 AM UTC+2, Christopher O'Brien wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">CP2K users,<div>I am obtaining very unexpected results from the COLVARS of the METADYNAMICS module. I had to piece together an input from the mail list and what I could learn from the manual, but I think I have all of the relevant additional input required for METADYNAMICS. Please tell me if I'm wrong. </div><div> </div><div>I am obtaining very large COLVAR distances for variable 1 and entirely too small ones for variable 2. COLVAR 1 should be around 1.7A, but it ranges from 7.99 to 11.17 (Bohr?). COLVAR 2 should be about 1.5A, but it appears to vary from 3.621-6.252 (Bohr?). (Coordination, COLVAR 3, varies from -0.2 to 0.3, but I have not idea what it should be). The range of distances were reported in by the fes.sopt code which I ran with the options:<div style="background-color:rgb(250,250,250);border:1px solid rgb(187,187,187);word-wrap:break-word"><code><div>fes.sopt -ndim 3 -find-minima -cp2k -file xxx.restart</div></code></div></div><div> </div><div>I am also interested to learn if METADYNAMICS can be restarted. There are a lot of unexplained keywords that have something to do with restarting METADYNAMICS in the manual, but I don't know if we have to use them. </div><div> </div><div>I have included the relevant section from the &MOTION input section and the &FORCE_EVAL/&SUBSYS input section below: <div> <div style="background-color:rgb(250,250,250);border:1px solid rgb(187,187,187);word-wrap:break-word"><code><div>&MOTION &FREE_ENERGY METHOD METADYN &METADYN DO_HILLS .TRUE. WW [hartree] 1.0E-3 NT_HILLS 15 &METAVAR COLVAR 1 SCALE 0.08 &END METAVAR &METAVAR COLVAR 2 SCALE 0.08 &END METAVAR &METAVAR COLVAR 3 SCALE 0.08 &END METAVAR &PRINT &COLVAR MEDIUM &EACH METADYNAMICS 1 MD 15 &END EACH FILENAME xxx_colvar &END COLVAR &END PRINT &END METADYN &FREE_ENERGY_INFO MEDIUM &EACH METADYNAMICS 1 MD 15 &END EACH FILENAME xxx_freeenergy &END FREE_ENERGY_INFO &END FREE_ENERGY &END MOTION </div></code></div><div>And the &SUBSYS section containing the COLVARS:</div><div><div style="background-color:rgb(250,250,250);border:1px solid rgb(187,187,187);word-wrap:break-word"><code><div> &SUBSYS &CELL ABC 12.97658 12.90794 12.97688 PERIODIC XYZ &END CELL &COLVAR !P to F &DISTANCE ATOMS 11 17 &END DISTANCE &END COLVAR &COLVAR !P to O &DISTANCE ATOMS 11 9 &END DISTANCE &END COLVAR &COLVAR !see 10.1021/jp301490k for ND NN R0 parameter meaning ! P to O in water &COORDINATION ND 12 NN 6 R0 [bohr] 3.0 KINDS_FROM P KINDS_TO Ow &END COORDINATION &END COLVAR </div></code></div><div> </div> </div></div></div></div></blockquote></div></div></div>