Hi Dwight,
I'm using the peel version. I didn't know I can do it with the python version.
Thanks.
Rami
Sent from my iPhone
On Mar 14, 2011, at 11:28 PM, "Dwight McGee" <dwight.mcgee.gmail.com> wrote:
> Are you using the python or perl version of MMPBSA?
>
> On Mon, Mar 14, 2011 at 11:20 PM, Roman Osman <roman.osman.mssm.edu> wrote:
>
>> Hi,
>> I am trying to calculate MMPBSA with the IVCAP = 1; CUTCAP = 15.0
>> I am getting the following message in pbsa_com.1.out:
>>
>> | Flags:
>> cap water should only be run with eneopt=1 and frcopt=0
>>
>> How do I set these parameters in the input?
>>
>> Thanks for your help,
>> Rami Osman
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>
>
>
> --
> T. Dwight McGee Jr.
> Quantum Theory Project
> University of Florida
> Graduate Student
> dwight.mcgee.gmail.com
>
> "Problems cannot be solved at the same level of awareness that created
> them."
> Albert Einstein
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Received on Tue Mar 15 2011 - 07:00:04 PDT
