xleap problem

From: Dmitry M. Medvedev <dmmedvedev_at_ucdavis.edu>
Date: Wed 7 Jun 2000 22:07:21 -0700

Dear AMBER users,

I've run into a problem with creating a topology file with xleap. I am
trying to do a molecular dynamics simulation of a system which contains
two hemes - one with 6 ligands of iron and one with 5 ligands. When I want
to save a topology file, xleap crashes, writing on the screen:

!FATAL ERROR----------------------------------------
!FATAL: In file [unitio.c], line 3719
!FATAL: Message: FE: unexpected coordination 5
Abort (core dumped)

However, it works when I delete the 5th bond, so that if I have a heme with
6-coordinated iron and a heme with 4-coordinated iron, a topology file is
created. Could anyone tell me if there is a way to solve the problem with
5-coordinated iron?

Received on Wed Jun 07 2000 - 22:07:21 PDT
Custom Search