Dear gromacs users, I am running REMD through gromacs 4.5.5 using 10replicas. I am experiencing a problem with simulation efficiency, in particular from gromacs output, like the following: vol 0.49 imb F 4% vol 0.64 imb F 8% vol 0.17 imb F 2% vol 0.56 imb F 10% vol 0.17! imb F 7% vol 0.75 imb F 11% vol 0.45 imb F 11% vol 0.13! imb F 8% vol 0.45 imb F 16% vol 0.55 imb F 23% step 735900, will finish Mon Apr 16 07:29:53 2012
it seems that higher temperature replicas suffer of an higher imbalance between force and PME. These are the average values: 4.58991117815 5.5175129881 6.32679738562 7.21887045416 8.1979219038 9.45466733702 10.9115133233 12.5899111781 15.0987095693 19.5630970337 Of course this problem impacts on overall performances. My questions are: 1) Is the progressive imbalance expected? 2) Is there any way to alleviate the problem? Francesco
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