Dear All,
I'm trying to create gro and .top files
using pdb2gmx. I
created n-dodecane.pdb using Chem3D and got 100 molecules using
packmol. I added TER cards between each seperate molecules. Then I tried to
get gro
and .top files using the commands in below :
pdb2gmx
–ff G43a2
–f
n-dodecane.pdb –o n-dodecane.gro –p n-dodecane.top
pdb2gmx
–ff G43a2
–f
n-dodecane.packmol100.pdb –o n-dodecane.gro –p n-dodecane.top (
added TER cards )
pdb2gmx
–ff G43a2
–f
n-dodecane.packmol100.pdb –o n-dodecane.gro –p n-dodecane.top
I
couldn't get gro and .top files. Could you please help me to get
gro and .top files successfuly ? I also need some information about
using packmol pdb file in Gromacs. I want to run md for 100
n-dodecane molecules.
Thank
you very much for your attention.
Sincerely
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
