|
|||||||||||||||||||||||||||||||||
AMBER Archive (2007)Subject: AMBER: question about formatted mdrcrd files...
From: Cenk Andac (cenk_andac_at_yahoo.com)
Dear Amber community,
I have run a 110 ns MD for an RNA system explicitely solvated by TIP3 water molecules. I would like to run another 50 ns MD for the system before I start analyzing the trajectory. However, there appears to be a problem with the last mdcrd file (acquired at the end of 110 ns MD). After going through each line in the mdcrd file i figured that the format of the mdcrd file was disrupted by huge numbers as examplified below (talking about the first line compared to the conventional second line):
Line 1) -1079.9300543 -31.8968786 259.2745548-1079.0899662 -31.8930939 258.0129848
Is there any way to correct (??reformat??) line 1 (especially the first number in Line 1) so that I can continue my MD experiment?
best regards,
jenk.
Cenk Andac, M.S., Ph.D. Student
| |||||||||||||||||||||||||||||||||
|