[gmx-users] dmso and water

Andre Farias de Moura andre at qt.dq.ufscar.br
Thu Oct 7 13:32:12 CEST 2004

hi Dinesh,

I took a look at your input files and the only
thing I found in your input file was the order
in which you declared the molecules comprising
the system in the top file, where you put water
molecules before dmso molecules (the reverse
order as compared to the gro file)

this reversal gave a warning when I ran grompp,
so I changed the lines to the correct order and
it worked just fine, minimization proceeded
without any error message.

best regards,



    Dr. Andre' Farias de Moura


  Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
     Sao Carlos - SP - Brasil


        Endereco Atual

    Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
    Universidade de Sao Paulo
    Sao Carlos - SP - Brasil
    Telefone: 55-16-3373-8055


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