[gmx-developers] Problem compiling gromacs-3.3.99_development_20071120 (multi-lambda code)

[Matt Wyczalkowski]

I came across the following two problems (so far) compiling the
multi-lambda development code found here:
ftp://ftp.gromacs.org/pub/tmp/multilambda/

The first is trivial; the comment ("Enable Morphing selection too!!")
on line 68 of include/types/inputrec.h needs to be commented out.

I'm stuck on the second problem.  Here is the output of make,

 cc -DHAVE_CONFIG_H -I. -I../../src -I/usr/X11R6/include
-I../../include
-DGMXLIBDIR=\"/home/matt/src/gromacs-3.3.99/share/top\" -O3
-fomit-frame-pointer -finline-functions -Wall -Wno-unused
-malign-double -funroll-all-loops -MT txtdump.lo -MD -MP -MF
.deps/txtdump.Tpo -c txtdump.c -o txtdump.o
txtdump.c: In function `pr_inputrec':
txtdump.c:519: error: `DECOUPLING_VDW' undeclared (first use in this function)
txtdump.c:519: error: (Each undeclared identifier is reported only once
txtdump.c:519: error: for each function it appears in.)
txtdump.c:520: error: `DECOUPLING_COULOMB' undeclared (first use in
this function)
txtdump.c:521: error: `DECOUPLING_BONDED' undeclared (first use in
this function)

The constants beginning with DECOUPLING don't appear to be defined
anywhere.  They also appear (presumably undefined) in
src/kernel/readir.c and src/mdlib/ns.c, though the compilation hasn't
gotten that far.

I'm compiling on a Linux box, on which I compiled v3.3.2 successfully.
 I'll be glad to send additional details if necessary.

Regards,

Matt
-- 
Matt Wyczalkowski
Doctoral Candidate, Biomedical Engineering
Pappu Lab: http://lima.wustl.edu
Washington University in St. Louis