Dear all,
I want to perform PIMD with cp2k, according to the manual, one can add a PINT session to run path integral simulations; also, can use i-PI mode DRIVER. What is the difference between those two, is that in principle they both can do PIMD? I tried a H2O molecule with run_type of PINT, then I got centroid-pos-1.xyz and centroid-vel.xyz, I thought the centroid-pos-1.xyz is the atom positions of each replica, but what is the meaning of centroid-vel.xyz? Also, I want to see the trajectories, is this directly given in centroid-pos-1.xyz or one need to use some script to transform, because from current centroid-pos-1.xyz , the atoms are not quantum at all.
Thank you all in advance for any help.
Best regards,
Yun
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<H2O-centroid-pos-1.xyz><H2O-centroid-vel-1.xyz>
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<H2O-pos-1-1.xyz><H2O-pos-2-1.xyz><H2O-pos-3-1.xyz><H2O-pos-4-1.xyz><h2o_test.inp>
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<test_PINT.inp>
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<H2O-centroid-pos-1.xyz><H2O-centroid-vel-1.xyz>
==============================Thomas D. KühneDynamics of Condensed MatterChair of Theoretical ChemistryUniversity of PaderbornWarburger Str. 100D-33098 PaderbornGermany
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<H2O-pos-1-1.xyz><H2O-pos-2-1.xyz><H2O-pos-3-1.xyz><H2O-pos-4-1.xyz><h2o_test.inp>
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