Hi all I have a silly problem and would welcome any suggestions. At this point i suspect that this is a installation or compliation problem.
First, let me say that i am a very unsophiticated user of gromacs. Please, bear with me if there is a well known fix for this. I have installed gromacs following the instructions on the website (settings for double precision and mpi). I started using it and everything seems to work pretty well and I have run a number of jobs, mostly FEP's to familiarize myself better with Gromacs. The results i get are in line with published results. However, on some runs, the average dg/dl values i get from the outputfile or from using g_analyze_d are out-of-line with what i can obtain if i process the data myself. For example, i get a very different average values for 2 block-averages of 1ns each compared to the average over the same 2ns. I've tried a few things and it looks like the problem resides with my gromacs binaries. I can expand on this, if need be. Before I try reinstalling gromacs, i would appreciate getting some feedback on the key settings for a porper gromacs installation and how to check for potential problems. Also, is there a set of test-jobs i can run to convince myself that i installed gromacs properly and that everything is working properly? Thanks Philippe
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