how to get the restart files from the dcd file?

From: Azadeh Alavi (azade.alavi_at_gmail.com)
Date: Sun Dec 20 2015 - 03:02:36 CST

• Next message: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Previous message: Jim Phillips: "Re: MD simulation of Linear Molecules (like 2-butyne£©"
• Next in thread: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Reply: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear Namd users,

Unfortunately, I have forgotten to use the "restratsave" command in my
configuration file and I want to restart from a few nanoseconds before my
last timestep. My simulations are in NPT ensemble. I would be grateful if
you could tell me how to get the restart files, especially the .xsc file,
from the dcd file I have or any other way possible.

Thank you very much.

Best regards,
Azadeh

• Next message: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Previous message: Jim Phillips: "Re: MD simulation of Linear Molecules (like 2-butyne£©"
• Next in thread: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Reply: Jeff Comer: "Re: how to get the restart files from the dcd file?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:22:21 CST