<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">Dear CP2K Community,<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">We have encountered a challenge while working with MD trajectories in XYZ format. Specifically, we have trajectories containing atomic positions and velocities for each frame, but unfortunately, we do not have the corresponding atomic forces.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">In theory, it is possible to calculate atomic forces based on atomic positions and velocities. However, we are unsure about the specific algorithm and where it can be found within the CP2K codebase.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">We are reaching out to the community to inquire if anyone can provide guidance on:<ol style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; list-style: none; margin: 1.25em 0px; padding: 0px; counter-reset: list-number 0; display: flex; flex-direction: column; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);"><li style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin-bottom: 0px; margin-top: 0px; padding-left: 0.375em; counter-increment: list-number 1; display: block; min-height: 28px;">1. Locating the algorithm or module responsible for calculating atomic forces within CP2K.</li><li style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin-bottom: 0px; margin-top: 0px; padding-left: 0.375em; counter-increment: list-number 1; display: block; min-height: 28px;">2. Assessing the feasibility of extracting atomic forces from our XYZ trajectories in a reasonably short amount of time.</li></ol><p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">Any assistance or insights on this matter would be greatly appreciated. We understand that this may be a non-trivial task, but we are hopeful that the CP2K community's expertise can help us navigate this challenge.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">Thank you in advance for your support and expertise.<p style="border: 0px solid rgb(217, 217, 227); box-sizing: border-box; margin: 1.25em 0px; color: rgb(55, 65, 81); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve; background-color: rgb(247, 247, 248);">Best regards Riccardo Piombo -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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