VMD-L Mailing List

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon May 18 2015 - 02:56:39 CDT

Look up the namd manual for : "restartfreq$B!H(B $B!H(Bcoordinates$B!I(B $B!H(Bvelocities$B!I(B
$B!H(Bextendedsystem$B!I(B $B!H(Boutputname$B!I(B $B!H(Bfirsttimestep$B!I(B

Basically you only need to write a seconds namd input but:

1. remove $B!H(Btemperature$B!I(B keyword

2. replace $B!H(Bcoordinates$B!I(B file with restart.coor

3. add $B!H(Bvelocities$B!I(B file with $B!H(Brestart.vel$B!I(B

4. if former run was NPT also add $B!H(Bextendedsystem$B!I(B file with
restart.xsc

5. adapt $B!H(Boutputname$B!I(B to not override the existing files

6. Optionally adapt $B!H(Bfirsttimestep$B!I(B to continue step numbering in
stdout, this is only a

output option and will not change results.

BTW this is a NAMD question, you should send it to the namd mailing list.

Norman Geist.

From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of
??
Sent: Monday, May 18, 2015 3:29 AM
To: vmd-l
Subject: vmd-l: How to continue the calculation of NAMD in case of power
failure?

Hi,

   When my NAMD was running, the power was off accidentally. Do I have to
run the calculation from the very beginning? Is there any way to continue
the calculation where it stopped?

   Thank you!