[CP2K-user] [CP2K:21600] How to correctly use GLE thermostats in PIMD
'陈帅' via cp2k
cp2k at googlegroups.com
Mon Jun 30 09:11:33 UTC 2025
[image: 屏幕截图 2025-06-30 170832.png]I attempted to study a periodic system
composed of 32 water molecules using PIMD with GLE thermal bath or PILE
thermal bath. Initially, I used 8 beads and NOSE thermal bath, and the
conserved quantities of the system eventually fluctuated around a certain
value. When I changed the thermal bath to GLE, I found that the conserved
quantities of the system dropped without limit. As time went on, even
though the NVT ensemble was used, the system's energy would decrease to
several dozen times its original value, and it would not stop predictably.
The GLE matrix parameters I used were from GLE4MD. However, some of the
parameters I did not understand what they meant. This might be the reason
for the simulation problems. Could you please tell me how to select the
matrix parameters required for generating simulations on the GLE4MD website?
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