<div>Hi all.</div><div>I'm trying to learn how to use cp2k by myself.</div><div>I have managed to do a metadynamic but I am not able to obtain the fes.dat, in the first message you wrote that you compiled fes.dat.</div><div>But i don't find how i can compile it, can someone help me?.</div><div>sorry if i write meaningless things, but i'm lost.</div><div>thanks.</div><div> </div><div>Nacho </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El sábado, 1 de diciembre de 2007 a las 0:05:13 UTC+1, luca escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi all, I am trying to get familiar with cp2k metadynamics calculation. How can I plot the free energy profile as function of collective variable ? What type of information are writed in standar output file like COLVAR,HILL,FREE_ENERGY_INFO etc... Can I use these informations for plot free energy profile?I compiled fep.sopt (In /cp2k/makefile directory I type: make fep.sopt) and I have a standard input for MM molecular dynamics. This is my input file. (There are some imprecisions but it is only an example....)&FORCE_EVAL METHOD FIST &MM &FORCEFIELD PARM_FILE_NAME ./par_amber2charmm.inp PARMTYPE CHM EI_SCALE14 0.8333 VDW_SCALE14 0.5 &SPLINE UNIQUE_SPLINE T RCUT_NB 10.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE NONE ALPHA 0.44 GMAX 64 O_SPLINE 6 &END EWALD PERIODIC XYZ &END POISSON &END MM &SUBSYS &CELL ABC 64.000 64.0 57.000 UNIT ANGSTROM PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_NAME 3HS_H_2.coor COORDINATE pdb CONN_FILE_NAME 3HS.psf CONNECTIVITY UPSF &END TOPOLOGY &COLVAR &DISTANCE ATOMS 5200 1300 &END DISTANCE &END COLVAR &COLVAR &DISTANCE ATOMS 5201 250 &END DISTANCE &END COLVAR &COLVAR &DISTANCE ATOMS 5201 1305 &END DISTANCE &END COLVAR &END SUBSYS &END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT HS_Bind RUN_TYPE MD SAVE_MEM F TRACE F &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 500000 TIMESTEP 0.80 TEMPERATURE 310.0 &THERMOSTAT TYPE NOSE REGION GLOBAL &NOSE &END NOSE &END THERMOSTAT &END MD &FREE_ENERGY &METADYN NT_HILLS 100 WW 1.0E-3 &METAVAR COLVAR 1 &WALL TYPE QUADRATIC POSITION [angstrom] 4.0 &QUADRATIC DIRECTION WALL_PLUS K [kcalmol*angstrom^-2] 5.0 &END QUADRATIC &END WALL &END METAVAR &METAVAR COLVAR 2 SCALE 0.5 &WALL TYPE QUADRATIC POSITION [angstrom] 3.00 &QUADRATIC DIRECTION WALL_PLUS K [kcalmol*angstrom^-2] 5.0 &END QUADRATIC &END WALL &END METAVAR &METAVAR COLVAR 3 SCALE 0.5 &WALL TYPE QUADRATIC POSITION [angstrom] 4.00 &QUADRATIC DIRECTION WALL_PLUS K [kcalmol*angstrom^-2] 5.0 &END QUADRATIC &END WALL &END METAVAR &PRINT &PROGRAM_RUN_INFO EACH 50 FILENAME=3HS_info &END PROGRAM_RUN_INFO &COLVAR EACH 50 FILENAME=3HS_colvar &END COLVAR &HILLS EACH 50 FILENAME=3HS_hills &END HILLS &END PRINT &END METADYN &FREE_ENERGY_INFO EACH 50 FILENAME =3HS_free &END FREE_ENERGY_INFO &END FREE_ENERGY &PRINT &RESTART OFF &END &RESTART_HISTORY OFF &END &TRAJECTORY EACH 50 FORMAT DCD &END &VELOCITIES OFF &END &END PRINT &END MOTION </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ce2853c7-5dbb-44df-985c-7ac5bbbc2bfbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ce2853c7-5dbb-44df-985c-7ac5bbbc2bfbn%40googlegroups.com</a>.