[gmx-users] Re: dssp on PC

[dastmalchi.s at tbzmed.ac.ir]

Dear Wang,

Many thanks for your kind email. I used to use GMX on my O2 sgi machine
but she did while ago and recently I have got an other one. I was trying
to install GMX on my O2 but come across some problem so WinXP was a quick
alternative. In my installation of GMX on sgi I see many strange things,
and don't know if it is the latest version of the program which has got
the problem or it is my computer.
last time that I was trying to install it I was getting an ERROR message
saying that:
ERROR File = ghat.c, line 233
A value of type "int" cannot assigned to an entity of type "real ***"
gh     = mk_rgrid (ix,iy,iz);
1   error detected in compilation of "ghat.c".


Today the problem is that it says, cannot find the fftw.h or dfftw.h, but
I have already installed FFTW both in single and double precision form,
and also I am using CPPFLAGS and LDFLAGS to let it know the location of
the lib and include directories.
I am going to do every thing from the beginning to see what happens.

Cheers, Siavoush

> Ooh, I'm sorry I cann't help you. But why not try Linux version of GMX?
> I once tried MS Windows version of GMX in Win2000 but came to many
> problems, and gave it up at last.
>
> Regards,
>
>
> Wang Zhun
>
>
> In your mail:
>>From: <dastmalchi.s at tbzmed.ac.ir>
>>Reply-To:
>>To: <wangzhun at pumc.edu.cn>
>>Subject: Re: dssp on PC
>>Date:Fri, 27 Jan 2006 15:31:56 -0300 (GMT+3)
>>
>>Hi Wang,
>>
>> I called it dssp.exe, but it didn't make any diference.
>>
>> Thanks,
>> Siavoush
>>
>> > What about changing DSSPCMBI.exe to DSSP.exe?
>> >
>> >
>> > In your mail:
>> >>From: "Dastmalchi" <dastmalchi.s at tbzmed.ac.ir>
>> >>Reply-To:
>> >>To: "gmx-users" <gmx-users at gromacs.org>,
>> > "Wang Zhun " <wangzhun at pumc.edu.cn>
>> >>Subject: Re: dssp on PC
>> >>Date:Thu, 26 Jan 2006 11:50:15 +0330
>> >>
>> >>Hi,
>> >>
>> >> DSSP alone is working fine. I did a search in Gromacs Search page
>> and realized that other people have already raised the same
>> problem. Still I couldn't find a solution to my problem.
>> >> I have downloaded the dssp for Windows from
>> >> http://swift.cmbi.ru.nl/gv/dssp/.
>> >> I guess do_dssp is not being directed to the location of the dssp
>> executable. I am not sure but my feeling was that if I set the
>> following environment variable,
>> >> set dssp=c:\dssp\DSSPCMBI.exe
>> >> and put the dssp directory in the path then issuing the dssp
>> command from anywhere should locate the executable file.
>> >> Thanks for your kind attention.
>> >>
>> >> Cheers, Siavoush
>> >>
>> >>
>> >> > Hi, Siavoush,
>> >> >
>> >> > It's interesting that my email box did not receive your reply
>> until
>> >> I
>> >> browsed the GMX mailing list today.
>> >> > You may first make sure DSSP works itself, so I suggest you carry
>> >> out DSSP
>> >> to calculate the secondary structure of a known structure from PDB
>> databank.
>> >> >
>> >> > Regards,
>> >> >
>> >> > Wang Zhun
>> >> >
>> >>
>> >>
>>
>>
>>
>>