Re: [gmx-users] Mixture of H2O and D2O

On 10/01/2012 10:35 PM, Hernan Ahumada wrote: Dear gmx users I am trying to run a MD with a mixture of D2O and H2O. I defined a new itp spcdeut.itp for heavy water and the usualy spc.itp for normal water. when I try to run grompp appear this error: "The [molecules] section of your topology spec

[gmx-users] Mixture of H2O and D2O

Dear gmx users I am trying to run a MD with a mixture of D2O and H2O. I defined a new itp spcdeut.itp for heavy water and the usualy spc.itp for normal water. when I try to run grompp appear this error: "The [molecules] section of your topology specifies more than one block of a [moleculetype] wi