[gmx-users] progressive imbalance in REMD

[francesco oteri]

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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