[AMBER] ظ: Issue about atomic forces acting on each atom

From: Huang ZiJian via AMBER <amber.ambermd.org>
Date: Sat, 24 Jun 2023 03:46:04 +0000


It is obvious a pdb file does not contain the forces information. I guess the 'vector' command in cpptraj would help.

: ˟ via AMBER <amber.ambermd.org>
ʱ: 2023623 18:35
ռ: amber.ambermd.org <amber.ambermd.org>
: [AMBER] Issue about atomic forces acting on each atom

Hi all,

I encountered a problem when using the keyword ntwf = -1, as I would like to compute the forces acting on each atom, I then followed the instruction from the manual..

However, when I would like to convert the mdcrd file to the .pdb format using cpptraj with the .in file (as shown below), it is not possible to obtain the forces acting on each atom.

Also, I have also tried to set ntwf = 500 intended to obtain the mdfrc file with using ioutfm = 0 to get the ACSII format (as shown below), but I have difficulty in finding what is the meaning of the corresponding column. Could you please also give me some instructions ?

Thank you very much for your time, and please let me know if I can provide you more information to have your instructions.



AMBER mailing list
Received on Fri Jun 23 2023 - 21:00:02 PDT
Custom Search