[gmx-users] #ifndef FLEXIBLE or #ifdef FLEXIBLE

[zhongjin]

Hi,#ifndef FLEXIBLE means not  #ifdef FLEXIBLE? That is to say #ifndef FLEXIBLE  means if not define?in GMX4.0.7define          = -DFLEXIBLE[ moleculetype ]; molname	nrexclSOL		2
[ atoms ]; id	at type	res nr 	residu name	at name		cg nr	charge#ifdef _FF_OPLS1     opls_111  1       SOL              OW             1       -0.8342     opls_112  1       SOL             HW1             1        0.4173     opls_112  1       SOL             HW2             1        0.417#endif#ifdef _FF_CHARMM1       OT      1       SOL              OW             1       -0.8342       HT      1       SOL             HW1             1        0.4173       HT      1       SOL             HW2             1        0.417#endif#ifdef _FF_GROMACS 1       OWT3    1       SOL              OW             1       -0.8342       HW      1       SOL             HW1             1        0.4173       HW      1       SOL             HW2             1      
  0.417#endif#ifdef _FF_GROMOS961       OWT3    1       SOL              OW             1       -0.8342       HW      1       SOL             HW1             1        0.4173       HW      1       SOL             HW2             1        0.417#endif
#ifdef FLEXIBLE[ bonds ]; i	j	funct	length	force.c.1	2	1	0.09572	502416.0 0.09572	502416.0 1	3	1	0.09572	502416.0 0.09572	502416.0 	
[ angles ]; i	j	k	funct	angle	force.c.2	1	3	1	104.52	628.02	104.52	628.02	
#else[ settles ]; i	j	funct	length1	1	0.09572	0.15139
[ exclusions ]1	2	32	1	33	1	2#endif
BUT in GMX4.5.1[ moleculetype ]
; molname	nrexcl
SOL		2

[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr	charge
1       OWT3    1       SOL              OW             1       -0.834
2       HW      1       SOL             HW1             1        0.417
3       HW      1       SOL             HW2             1        0.417

#ifndef FLEXIBLE
[ settles ]
; i	j	funct	length
1	1	0.09572	0.15139

[ exclusions ]
1	2	3
2	1	3
3	1	2
#else
[ bonds ]
; i	j	funct	length	force.c.
1	2	1	0.09572	502416.0 0.09572	502416.0 
1	3	1	0.09572	502416.0 0.09572	502416.0 
	

[ angles ]
; i	j	k	funct	angle	force.c.
2	1	3	1	104.52	628.02	104.52	628.02	
#endif

I think they are the same. If I want to use FLEXIBLE water, I should add define  = -DFLEXIBLE in .mdp file as in GMX4.0.7.Is it right? Thanks!Zhongjin He


      
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