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On 27/10/2011 12:28 AM, Atila Petrosian wrote:
<blockquote
cite="mid:CAON_0oUjwA6TMz9ZLAOt54rcnO3L16pFO0QEN1JqXopDJc_hAg@mail.gmail.com"
type="cite">Dear Mark<br>
<br>
thanks for your reply<br>
<br>
you said "if pdb2gmx is able to treat the whole system in one
pass, then it will write such position restraint<br>
files automatically"<br>
<br>
in my system, what pdb2gmx includes are in below:<br>
<br>
; Include forcefield parameters<br>
#include "amber03.ff/forcefield.itp"<br>
<br>
; Include chain topologies<br>
#include "complex_Protein_chain_A.itp"<br>
#include "complex_DNA_chain_B.itp"<br>
<br>
; Include Position restraint file<br>
#ifdef POSRES<br>
#include "posre_Protein_chain_A.itp"<br>
<br>
; Include Position restraint file<br>
#ifdef POSRES<br>
#include "posre_Protein_chain_B.itp"<br>
</blockquote>
<br>
This is the kind of thing to which I was referring, but it appears
you have edited your .top and removed the #endif lines that should
match the #ifdef. Start again with pdb2gmx to generate a new .top,
and then you will be able to choose your "define = -DPOSRES_xxx" to
use position restraints on whichever part of the system you want
with no need to ever touch a .top or .itp file.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAON_0oUjwA6TMz9ZLAOt54rcnO3L16pFO0QEN1JqXopDJc_hAg@mail.gmail.com"
type="cite"><br>
; Include water topology<br>
#include "amber03.ff/tip3p.itp"<br>
<br>
#ifdef POSRES_WATER<br>
; Position restraint for each water oxygen<br>
[ position_restraints ]<br>
; i funct fcx fcy fcz<br>
1 1 1000 1000 1000<br>
#endif<br>
<br>
; Include topology for ions<br>
#include "amber03.ff/ions.itp"<br>
<br>
[ system ]<br>
; Name<br>
complex<br>
<br>
[ molecules ]<br>
; Compound #mols<br>
Protein_chain_A 1<br>
DNA_chain_B 1<br>
SOL 3500<br>
<br>
<br>
unfortunately, I don't know about step 1.<br>
<br>
please guide me about that.<br>
<br>
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<br>
</blockquote>
<br>
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