Could anybody please answer me on this?
> On May 11, 2017 at 4:29 PM "julian.zachmann selvita.home.pl"
> <julian.zachmann.selvita.home.pl> wrote:
>
>
> Hello everybody,
>
> I have run a md-simulation with Gromacs and want to analysis it now in cpptraj
> with SPAM. Therefore I use these commands:
>
> parm 2lyo.prmtop
>
> trajin 2lyo.trr
>
> spam peaks.xyz solv SOL reorder dgbulk -28.4597 dhbulk -17.7415 temperature
> 300
> name 2lyo summary spam.out
>
>
> But I get:
>
> Warning: 'dgbulk' not specified; using default for SPC/E water.
> Warning: 'dhbulk' not specified; using default for SPC/E water.
>
>
> Could somebody please indicate me how I can correctly set dgbulk and dhbulk
> for
> my water model tip3p.
>
> Thank you very much and best regards!
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Received on Mon May 15 2017 - 02:00:03 PDT
