Dear Amber Users
I am building a unit composed of a protein, detergent and water box. The
detergent and water box have been built with packmol program. I used
Antechamber to assign charges and then created *.prepi file and frcmod for
detergent. I pre-equilibrated the water box for 500 ps and then created a
*.off file. Now, I do not know exactly how can I build a Unit to create
*.prmtop and *.inpcrd files. I am using Amber12 version. I have used to
load up leaprc.ff12SB, protein.pdb, then water.off file, leaprc.gaff,
detergent.frcmod, detergent.prepi, detergent.pdb in xleap. I used import
unit command to put all together in the unit. Is this correct? I saved pdb
file for all components together, they look like a three individual
components.
Please, any suggestion will be appreciated.
said
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 23 2015 - 11:00:06 PST
