hello everybody, I m sending this mail just to ask u problem which i m facing which using command for grompp prest.mdp Error is Program grompp, VERSION 4.0 Source code file: futil.c, line: 527
Fatal error: Library file posre.itp not found in current dir nor in default directories. (You can set the directories to search with the GMXLIB path variable) They are also saying that NOTE 1 [file *_md_water_prest.mdp, line unknown]: The Berendsen thermostat does not generate the correct kinetic energy distribution. You might want to consider using the V-rescale thermostat. Please Please help me as soon as possible. With Regards Bhawana Gupta
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