Try to add to your input file
.NM
DIELC 4
I hope that will help you,
Best Regards,
Urszula Uciechowska
MSc.PhD Student
Medicinal Chemistry Group
University of Halle-Wittenberg
----- Original Message -----
From: Hayden Eastwood <s0237717.sms.ed.ac.uk>
Date: Tuesday, May 1, 2007 7:29 pm
Subject: AMBER: mm-pbsa error with nm = 1
To: amber.scripps.edu
> Dear Amber users
>
> I'm running mm-pbsa on a small protein complex. When I run mm-pbsa
> with nm
> set to 0, everything works fine. However, when I set nm = 1 so
> that I can
> compute the entropy of the system the program crashes out whilst
> performingthe sanity check and gives me the following error message:
>
> Param DIELC does not exist
>
> My input file is as follows:
>
>
> .GENERAL
> PREFIX snapshot
> PATH ./
> COMPLEX 1
> RECEPTOR 1
> LIGAND 1
> COMPT ./HBD1_2SU.parm
> RECPT ./HBD1.parm
> LIGPT ./2SU.parm
> GC 0
> AS 0
> DC 0
> MM 1
> GB 1
> PB 1
> MS 1
> NM 1
>
> .PB
> PROC 2
> REFE 0
> INDI 1.0
> EXDI 80.0
> SCALE 2
> LINIT 1000
> PRBRAD 1.4
> ISTRNG 0.0
> RADIOPT 0
> NPOPT 1
> CAVITY_SURFTEN 0.0072
> CAVITY_OFFSET 0.00
> SURFTEN 0.0072
> SURFOFF 0.00
> .MM
>
> .GB
> IGB 2
> GBSA 1
> SALTCON 0.00
> EXTDIEL 80.0
> INTDIEL 1.0
> SURFTEN 0.0072
> SURFOFF 0.00
> .MS
> PROBE 0.0
> .PROGRAMS
>
> Any ideas as to how to get round the crash out?
>
> Many thanks in advance
>
> Hayden Eastwood
>
>
> -------------------------------------------------------------------
> ----
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 02 2007 - 06:07:31 PDT
