General and specific atom types in NAMD?

From: David Chalmers (david.chalmers_at_vcp.monash.edu.au)
Date: Thu Mar 04 2004 - 18:21:42 CST

• Next message: Chen Yongzhi: "A question about RMSD calculation"
• Previous message: Han Choe: "RE: CP3-NH3 error"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi again All,

Several forcefields define two atom types for each atom; a specific type,
with associated nonbonded parameters and a generic type, which can be used
to limit the number of angle or dihedral parameters that need to be
specified in the parameter file. Is there any provision to deal with
general atom types in NAMD, other than the catch-all atom type 'X'?

If not, can I suggest this as a feature for the developers to consider?
It would improve the usablity of NAMD with the OPLS forcefield and
non-protein structures.

Regards

David

_____________________________________________________________________________

David Chalmers Lab: 9903 9110
Victorian College of Pharmacy Fax: 9903 9582
381 Royal Pde, Parkville, Vic 3053
Australia David.Chalmers_at_vcp.monash.edu.au
_____________________________________________________________________________

• Next message: Chen Yongzhi: "A question about RMSD calculation"
• Previous message: Han Choe: "RE: CP3-NH3 error"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:24 CST