<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="margin:0;">Dear CP2K experts,</div><div style="margin:0;"> I want ot use cp2k to do a metadynamics calculation to get the free energy change for a reaction. I use the coordination number of a O atom to all H atoms as CV (this O-H bond will be formed in the reaction) to do the metadynamic calculation. </div><div style="margin:0;">the CV was defined as:</div><div style="margin:0;"><div style="margin:0;"> &COLVAR</div><div style="margin:0;"> &COORDINATION</div><div style="margin:0;"> ATOMS_FROM 61</div><div style="margin:0;"> KINDS_TO H</div><div style="margin:0;"> R0 [angstrom] 0.93</div><div style="margin:0;"> NN 8</div><div style="margin:0;"> ND 14</div><div style="margin:0;"> &END COORDINATION</div><div style="margin:0;"> &END COLVAR</div><div style="margin:0;"><br></div><div style="margin:0;">For metadynamics:</div><div style="margin:0;"><br></div><div style="margin:0;"><div style="margin:0;"> &METADYN</div><div style="margin:0;"> DO_HILLS</div><div style="margin:0;"> NT_HILLS 80</div><div style="margin:0;"> WW 3.0e-3</div><div style="margin:0;"><br></div><div style="margin:0;"> &METAVAR</div><div style="margin:0;"> SCALE 0.2</div><div style="margin:0;"> COLVAR 1</div><div style="margin:0;"> &END METAVAR</div><div style="margin:0;"><br></div><div style="margin:0;">When the job was ended, I get the fes.dat file by using the command: graph.psmp -cp2k -ndim 1 -ndw 1 -file aimd-1.restart. This file looks like:</div><div style="margin:0;"><div style="margin:0;"> -0.5800822901 -0.0005584043</div><div style="margin:0;"> -0.5464051991 -0.0009289081</div><div style="margin:0;"> -0.5127281080 -0.0015031205</div><div style="margin:0;"> -0.4790510169 -0.0023662732</div><div style="margin:0;"> -0.4453739259 -0.0036245468</div><div style="margin:0;"> -0.4116968348 -0.0054030940</div><div style="margin:0;"> -0.3780197438 -0.0078403220</div><div style="margin:0;"> -0.3443426527 -0.0110778295</div><div style="margin:0;"> -0.3106655617 -0.0152462075</div><div style="margin:0;">........</div><div style="margin:0;"><br></div><div style="margin:0;">My question is why the CV vaules in the first column can be negative? My CV is the coordination number. I think it should be positive anyway. The whole input file and corresponding xyz file and some output file were attached in this letter. Please help me.</div><div style="margin:0;"><br></div><div style="margin:0;">Jianfeng Jia</div><div style="margin:0;"><br></div></div><div style="margin:0;"><br></div><div style="margin:0;"><br></div></div></div></div>
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