Hi all
I am new to gromacs and despite my efforts in reading tutorials, the manual and this mailing list I managed to make errors when restarting (continuing) some NPT MD simulations. I have continued my simulation runs with grompp but with an mdp-file lacking the tinit, init_step, unconstrained_start options. Also, I did not supply an .edr file to grompp, just the previous .trr file. The simulations are protein in explicit solvent simulations with Parrinello-Rahman and nose-hoover PT control. Hydrogens are constrained as well as the SPCE water molecule. They will be analyzed in terms of solvent and protein dynamics and perhaps forces. I guess the simulations can´t be used but perhaps you can give me some insight into what effects the errors might have had. Thank you Matteus Lindgren Graduate student Department of Chemistry Umeå University SE-901 87 Umeå, Sweden Tel: +46 (0)90 786 53 68 e-mail: <mailto:[EMAIL PROTECTED]> [EMAIL PROTECTED]
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