On Tue, May 29, 2012 at 12:21 PM, Justin A. Lemkul wrote:
>
>
> On 5/29/12 6:52 AM, Steven Neumann wrote:
>
>> Ok. My topology:
>>
>> ; Include forcefield parameters
>> #include "./charmm27.ff/forcefield.itp"
>>
>> ; Include ligand topology
>> #include "ligand1.itp"
>>
>> ; Include Position restr
On 5/29/12 6:52 AM, Steven Neumann wrote:
Ok. My topology:
; Include forcefield parameters
#include "./charmm27.ff/forcefield.itp"
; Include ligand topology
#include "ligand1.itp"
; Include Position restraint file
#ifdef POSRES_1
#include "posre_ligand1.itp"
#endif
; Include ligand topology
Ok. My topology:
; Include forcefield parameters
#include "./charmm27.ff/forcefield.itp"
; Include ligand topology
#include "ligand1.itp"
; Include Position restraint file
#ifdef POSRES_1
#include "posre_ligand1.itp"
#endif
; Include ligand topology
#include "ligand2.itp"
; Include Position re
On 5/28/12 10:48 AM, Steven Neumann wrote:
Dear Gmx Users,
I am fighting with the position restraints. My system cosnsists of 6 ligands -
all of them have the same topology - ligand.itp. I want to:
1. Run NPT restraining all of ligands (easy: -DPOSRES_L, ifdef POSRE_L, posre
ligand1.itp
2. Re
Dear Gmx Users,
I am fighting with the position restraints. My system cosnsists of 6
ligands - all of them have the same topology - ligand.itp. I want to:
1. Run NPT restraining all of ligands (easy: -DPOSRES_L, ifdef POSRE_L,
posre ligand1.itp
2. Restrain 5 of them and pull one of them away.
He
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