Did you visualise the system? What would you expect the density of the
system to be?
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.war...@monash.edu
---
Hello Everyone!
Trying to simulate a system build in PACKMOL having peptides, water and
small molecules. Energy minimization and other process for setting up md
simulation went fine.
NVT AND NPT FOR 1000PS BUT system didn't Equilibrated.
Average required temperature maintained.
*Energy
On 8/4/16 6:09 AM, amitbe...@chemeng.iisc.ernet.in wrote:
Hello everyone,
I prepared a bilayer using PACKMOL. Then ran energy minimisation. Till
this point the structure completely intact. Then I ran nvt on the
structure. At this point GROMACS-5.1.2 is giving back more than one pdb
files (named
Hello everyone,
I prepared a bilayer using PACKMOL. Then ran energy minimisation. Till
this point the structure completely intact. Then I ran nvt on the
structure. At this point GROMACS-5.1.2 is giving back more than one pdb
files (named step**.pdb) instead of usual .gro file.
Does anyone know how
