[gmx-users] change angle type in ffbonded.itp
sky sky
sky8801 at yahoo.com
Tue Nov 1 12:44:55 CET 2016
hello
I'm using Gromacs withcharm27.ff force-field.I adding a new residue (NAG) in force fieldI have a problem with water molecules in my system: During minimization, I have this message:
step X: Water molecule starting at atom XXX can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
Wrote pdb files with previous and current coordinates
My problem is related to protein structure.I changed angletypes part in ffbonded.itp . so not errors.
my question:This change how much is true?
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: changed angletype.txt
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20161101/63a07f1a/attachment.txt>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: first angletype.txt
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20161101/63a07f1a/attachment-0001.txt>
More information about the gromacs.org_gmx-users
mailing list