AMBER Archive (2002)

Subject: structure

From: Cozmuta (ioana_at_wag.caltech.edu)
Date: Tue Jul 30 2002 - 22:34:44 CDT

Hi,

I am trying to generate the prmtop and inpcrd files for a protein. Leap is
adding hydrogens to it (althought the pdb structure was already edited in
InsightII and hydrogens were added there according to the experimental
pH). But then when I want to save the .prmtop and .inpcrd files I get the
following error message for all those Hydrogens added by Leap.

FATAL: Atom .R<MET 2049>.A<HG1 19> does not have a type.

When I load xleap I tried with the 2002, 1999 and 1994 force fields but it
seems that it makes no difference.

Can anyone point me out what is causing this?

Thanks,
Ioana