Re: [gmx-users] Position Restraints of one of the moleculetpye

2012-05-29 Thread Steven Neumann
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

Re: [gmx-users] Position Restraints of one of the moleculetpye

2012-05-29 Thread Justin A. Lemkul
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

Re: [gmx-users] Position Restraints of one of the moleculetpye

2012-05-29 Thread Steven Neumann
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

Re: [gmx-users] Position Restraints of one of the moleculetpye

2012-05-28 Thread Justin A. Lemkul
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

[gmx-users] Position Restraints of one of the moleculetpye

2012-05-28 Thread Steven Neumann
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