Molecular Dynamics Data: Thermal expansion of anhydours chitosan crystal

File specification gromosA56carbo_modified.ff: Force-Field filetopology.top: topology filechito_cs_inf.itp: topology file specifically for infinite crystal chain of anhydrous chitosaninitial_coordinates.gro: initial coordinatesmd_*K.mdp: input file for simulations at each temperature (*K) How to use these files Combine the force-field file (gromosA56carbo_modified.ff), topology file (topology.top), and the infinite-chain topology file (chito_cs_inf.itp) with the initial coordinate file (initial_coordinates.gro) to set up the simulation system in GROMACS. Use the corresponding .mdp file (md_*K.mdp) to run the molecular dynamics simulation at the desired temperature, replacing *K with the target temperature (e.g., md_300K.mdp for a simulation at 300 K). Generate the simulation run using standard GROMACS commands (gmx grompp followed by gmx mdrun), specifying the appropriate topology, coordinate, and mdp files for each temperature condition. Software specification Simulations were performed using GROMACS 2025.1 (Homebrew build) in mixed precision on a 64-bit system, with OpenMP parallelization (thread-MPI, GPU support disabled). SIMD instructions used ARM_NEON_ASIMD, with FFTW 3.3.10 as the CPU FFT library. The code was compiled using GCC 14 (C and C++ compilers) with external BLAS and LAPACK libraries. Funding This study was supported by JSPS KAKENHI Grant Numbers 21H04733 and 23H02276, JST SPRING (Grant JPMJSP2110), and JST CREST (Grant JPMJCR22L3).