I have read the manual very carefully.
It could be that I misunderstand something but I really don't see what it could
be.
In the manual SPAM is on page 639.
> On May 15, 2017 at 11:09 AM Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>
> I suspect a careful reading of the manual will indicate that your 'spam'
> arguments are incorrect.
>
> Bill
>
>
> On 5/15/17 1:55 AM, julian.zachmann selvita.home.pl wrote:
> > 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 - 02:30:03 PDT
