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!
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 15 2017 - 02:30:02 PDT
