[gmx-users] Compiling g_correlation

[Kutzner, Carsten]

> On 27 Apr 2016, at 19:42, Jorge Fernández de Cossío Díaz <j.cossio.diaz at gmail.com> wrote:
> 
> I compiled gromacs 3.3.4, and pointed the g_correlation Makefile to its
> directory, But compilation of g_correlation still complains that it can't
> find "fatal.h". Any ideas?
it has been renamed to gmx_fatal.h

Carsten
> 
> On Wed, Apr 27, 2016 at 1:21 PM, Jorge Fernández de Cossío Díaz <
> j.cossio.diaz at gmail.com> wrote:
> 
>> Okay, will try to compile using gromacs 3.3.
>> 
>> But my simulation was run in 4.6.5. Will I be able to use g_correlation to
>> analyze it?
>> 
>> On Wed, Apr 27, 2016 at 1:17 PM, Jorge Fernández de Cossío Díaz <
>> j.cossio.diaz at gmail.com> wrote:
>> 
>>> Okay, will try to compile using gromacs 3.3.
>>> 
>>> But my simulation was run in 4.6.5. Will I be able to use g_correlation
>>> to analyze it?
>>> 
>>> On Wed, Apr 27, 2016 at 11:09 AM, Sarath Chandra <
>>> sarathchandradantu at gmail.com> wrote:
>>> 
>>>> You have to use gromacs 3.3 and also will need lamboot and other
>>>> dependencies. Let me know how you progress. I recently installed it
>>>> On Apr 27, 2016 8:35 PM, "Jorge Fernández de Cossío Díaz" <
>>>> j.cossio.diaz at gmail.com> wrote:
>>>> 
>>>>> I'm trying to use g_correlation (
>>>>> http://www.mpibpc.mpg.de/grubmueller/g_correlation) to compute the
>>>>> correlations in a MD simulation. I am using GROMACS 5.1.2 and 4.6.5
>>>> (have
>>>>> both).
>>>>> 
>>>>> When I try to compile g_correlation, I get this error:
>>>>> 
>>>>> cc -O6 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
>>>>> -malign-double -funroll-all-loops -I/usr/include/libxml2
>>>>> -I/usr/X11R6/include  -I/opt/gromacs/4.6.5/include/gromacs    -c -o
>>>>> g_correlation.o g_correlation.c
>>>>> In file included from g_correlation.c:47:0:
>>>>> traj_stuff.h:10:19: fatal error: fatal.h: No such file or directory
>>>>> #include <fatal.h>
>>>>>                   ^
>>>>> compilation terminated.
>>>>> make: *** [g_correlation.o] Error 1
>>>>> 
>>>>> 
>>>>> Apparently g_correlation was written in the time of gromacs 3. Any
>>>> ideas of
>>>>> how to solve this (ideally without having to install/compile gromacs 3
>>>> as
>>>>> well).
>>>>> 
>>>>> best
>>>>> --
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