[gmx-users] Re: water molecules in vacuum simulation

[anwar at cdfd.org.in]

Hi all,
I am facing a problem in constraining the crystallographic water molecules 
during invacuo simulation. Even after including the oxygen atom numbers 
in the .top file for position restrain (given below), the dynamics is going 
the same way as it was without positoion restrain. Please Help me out of 
this. 
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
12448   1       1000       1000       1000
12451   1       1000       1000       1000
12454   1       1000       1000       1000
12457   1       1000       1000       1000
12460   1       1000       1000       1000
12463   1       1000       1000       1000
12466   1       1000       1000       1000
12469   1       1000       1000       1000
12472   1       1000       1000       1000
12475   1       1000       1000       1000
12478   1       1000       1000       1000
12481   1       1000       1000       1000
12484   1       1000       1000       1000
12487   1       1000       1000       1000
12490   1       1000       1000       1000
12493   1       1000       1000       1000
12496   1       1000       1000       1000
12499   1       1000       1000       1000
12502   1       1000       1000       1000
12405   1       1000       1000       1000
#endif

regards
Anwar
----------------------
Mohd Anwaruddin
Project Assistant
C/o DR.H.A.Nagarajaram
Lab of Computational Biology and Bioinformatics
Center for DNA Fingerprinting and Diagnostics(CDFD)
Nacharam
Hyderabad-500 076
INDIA.
Tel: +91-8413-235467,68,69,70 ext 2019
anwar.m1 at gmail.com
-----------------------



-