FYI, as an alternative cpptraj can calculate LCPO surface area ('surf'
command) and Connolly surface area ('molsurf' command).
-Dan
On Tue, Jul 24, 2012 at 4:46 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> On Tue, Jul 24, 2012 at 2:40 PM, Shafinaz Chowdhury
> <Shafinaz.Chowdhury.bri.nrc.ca> wrote:
>> Comand line I used is
>>
>> sander -O -i SASA1.in -p 2am9_mb_ini.prmtop -c 2am9_mdwild.trj -o SASA1.out
>
> The input trajectory should be specified by '-y'. You will need to
> provide starting coordinates (i.e. a restart file) to '-c'.
>
> -Dan
>
>>
>> I got an error message
>>
>>
>> At line 225 of file _getcor.f
>> Fortran runtime error: Bad value during integer read
>> Could you please help me in this regard.
>>
>> I really apprecaite your help.
>>
>> Regards.
>>
>> Shafinaz Chowdhury,PhD
>> Computational chemist
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>
>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Lab Specialist
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
--
-------------------------
Daniel R. Roe, PhD
Lab Specialist
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Jul 24 2012 - 16:00:02 PDT
