(no subject)

From: Jun Zhang (coolrainbow_at_yahoo.cn)
Date: Mon Jun 21 2010 - 08:13:01 CDT

Hello everyone:

I am performing a multi-tep md, first contrain the protein and relax the water by running for 1ns, then switch on SMD running for 1ns. In my .conf file I wrote

SMD off

minimize 2000
run 1000000

SMD on
SMDvel ..
run 1000000

However, when the NAMD arrived at SMD on, it failed:

 TCL: Setting parameter SMD to off
FATAL ERROR: Setting parameter SMD from script failed!

Does this mean I cannot do this in a single MD run and must continue another MD by .restart file? If not, how can I set this? Thank you in advance.

Best Wishes!

Jun Zhang
Nankai University


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:15 CST