[gmx-users] warning when process the files with grompp
kecy_wu at sina.com
kecy_wu at sina.com
Thu Apr 22 05:13:35 CEST 2010
Hello, I want to generate the em.tpr file, but it arise the warning like this :
Warning: atom name 1 in TBP_wat.top and 10tbpc12wat1.gro does not match (C13 - OW)
Warning: atom name 2 in TBP_wat.top and 10tbpc12wat1.gro does not match (C10 - HW1)
Warning: atom name 3 in TBP_wat.top and 10tbpc12wat1.gro does not match (C7 - HW2)
Warning: atom name 4 in TBP_wat.top and 10tbpc12wat1.gro does not match (C6 - OW)
Warning: atom name 5 in TBP_wat.top and 10tbpc12wat1.gro does not match (O5 - HW1)
Warning: atom name 6 in TBP_wat.top and 10tbpc12wat1.gro does not match (P1 - HW2)
Warning: atom name 7 in TBP_wat.top and 10tbpc12wat1.gro does not match (O4 - OW)
My system is water and dodecane (from 0 to 5 nm of the z axis is water box, 5 to 10 nm dodecane box), and the TBP dissolves in the dodecane, if I overlook it , mdrun can not do the energy minimization well, and the TBP molecule will be tattered.
I hope you can help me ,thank you very much!
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