[gmx-users] FEP and position restraints
P
pyt1 at op.pl
Thu Apr 6 17:52:10 CEST 2006
Hi all
I'm doing FEP calculation on Zn ions.
Is three a way to put position restraints
on perturbated / dummy atoms.
When I define in my system.top:
.
.
#include "zn.itp"
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#include "cl.itp"
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#include "dum.itp"
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
[ system ]
..
.
..
I'm perturbating Zn ions into dummy atoms.
(I'm using ffgmx I've added new DUM atomtype)
When I use grompp I get following warning:
..
..
checking input for internal consistency...
calling /lib/cpp...
processing topology...
Generated 1238 of the 2080 non-bonded parameter combinations
WARNING 1 [file "system.top", line 11]:
No default Position Rest. types for perturbed atoms, using normal values
WARNING 2 [file "system.top", line 21]:
No default Position Rest. types for perturbed atoms, using normal values
Excluding 3 bonded neighbours for Protein 1
turning H bonds into constraints...
..
..
How can I apply position restraints on them.
Please give me some comment on this and thank you in advance!!
All best.
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