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Today's Topics:
1. Re: how to restart a job in grmacs (sp...@iacs.res.in)
2. Re: how to restart a job in grmacs (SHAHEE ISLAM)
3. Question on gmx editconf, pbc and NPT (Sebastian Muraru)
4. Re: how to restart a job in grmacs (sp...@iacs.res.in)
5. Re: how to restart a job
Hi there! Please help me figure something out.
I have a setup made out of two molecules and I would like to investigate when
happens when they meet (graphene + biomolecule). One of them is fixed by
position restraints, one of them is mobile. When running a simulation under NPT
conditions I
Hi there!
I am a Masters student trying to figure things out. I am trying to calculate
the contact surface area between two molecules. I am aware of the classic
formula, which is CSA = (SASA(complex) - (SASA(molecule1) + SASA(molecule2) ) )
divided by 2 and I am aware that we can make graphs
Hi there! I am a Masters student and this is my first email to the list. I
would just like to ask whether someone can clarify something for me regarding
the index .ndx files.
I am using an nvt.mdp file in order to run an nvt equilibration step. The
section of interest is the following
