Dear Experts,
I perform H+pH remd. (4 H replica + 6 pH replica), Total 24 replicas.
6 pH are 5 5.5 6 6.5 7 7.5
I use ensemble commands like
ensemble ../../001/nc.rep.$i trajnames
../../002/nc.rep.$i,../../003/nc.rep.$i,../../004/nc.rep.$i,../../005/nc.rep.$i,../../006/nc.rep.$i,../../007/nc.rep.$i,../../008/nc.rep.$i,../../009/nc.rep.$i,../../010/nc.rep.$i,../../011/nc.rep.$i,../../012/nc.rep.$i,../../013/nc.rep.$i,../../014/nc.rep.$i,../../015/nc.rep.$i,../../016/nc.rep.$i,../../017/nc.rep.$i,../../018/nc.rep.$i,../../019/nc.rep.$i,../../020/nc.rep.$i,../../021/nc.rep.$i,../../022/nc.rep.$i,../../023/nc.rep.$i,../../024/nc.rep.$i
nstlim 2000 ntwx 1000
trajout prod$i.nc netcdf
This command generates 24 trajectory files from nane 0 to 23.
like prod001.nc.0 ... prod001.nc.23.
But when I use ncdump command to check the replica indices it shows:
1) ncdump -v remd_values prod001.nc.0 shows
0, 5,
2) ncdump -v remd_values prod001.nc.1 shows
0, 5.5
3) ncdump -v remd_values prod001.nc.5 shows
0, 7.5,
but for ncdump -v remd_values prod001.nc.6 also shows 0, 5,
trajin command also not work
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Mon Feb 16 2026 - 07:00:02 PST
