On Mon, Jan 24, 2005, Vojt?ch Klus?k wrote:
>
> I get a 'not-a-number' value in mden1 file (also attached).
> It is a trifle bug, but causes problems to some program automatically
> processing sander output files.
Try the following patch to amber8/src/runmd.f:
*** runmd.f 2004/11/30 02:31:24 7.259
--- runmd.f 2005/01/29 01:13:42
***************
*** 141,147 ****
logical ixdump,ivarch,itdump
logical qsetup
! equivalence (scaltp,ener(5)),(vol,ener(10))
equivalence (pres(1),ener(11)),(ekcmt(1),ener(15))
equivalence (vir(1),ener(19))
integer nvalid
--- 141,147 ----
logical ixdump,ivarch,itdump
logical qsetup
! equivalence (vol,ener(10))
equivalence (pres(1),ener(11)),(ekcmt(1),ener(15))
equivalence (vir(1),ener(19))
integer nvalid
I haven't test this a lot myself, but it looks like it should solve the
problem. If not, let us know, and I will look into this some more.
....thanks for the report...dave case
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Jan 31 2005 - 18:52:59 PST
