nitu sharma wrote:
Dear mark
But how can it possible that starting structure is grossly broken , up
to infltegro first step I enquired my structure It looks fine but after
doing enegy minimisation step i saw that structure is disturbed
OK so what can you deduce from that? It was fine, and then some forces
acted on it...
May be its due to restrain not working on protein . To apply position
So simplify your problem - don't use the restraints, and see what happens.
restrain on protein I have edited posre.itp file with force constant
100000 and included it in topology file-
Include forcefield parameters
#include "ffG53a6_lipid.itp"
#include "topol_A.itp"
#ifdef POSRES
#include "posre_A.itp
#include "topol_B.itp
#ifdef POSRES
#include "posre_B.itp
#endif
But its not working .
I am unable to understand why?
The above is nonsense. You haven't matched #ifdef with #endif, or
opening with closing quotation marks.
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
