<img alt="屏幕截图 2025-06-30 170832.png" width="501px" height="534px" src="cid:3606df0e-f406-4222-a906-316bdc8bb1cb" />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? -- 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 visit <a href="https://groups.google.com/d/msgid/cp2k/cdafb5f8-dccb-4171-968c-55b1e6949966n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/cdafb5f8-dccb-4171-968c-55b1e6949966n%40googlegroups.com</a>.