> leap works fine, but sander causes some problems...
>
> $ sander -O -i ./md/dy300_vel.in
> PGFIO-F-239/namelist read/unit=5/entity name is not member of group.
> File name = ./md/dy300_vel.in formatted, sequential access record = 11
> In source file _mdread_.f, at line number 759
>
> The same command file works fine with amber6, also compiled with pgi. Does
> anybody have an idea?
I had similar problems. Checking mdread.f didn't give me more info, nor
did recompiling make any difference. In my case it seemed that the error
was a format problem. Amber7 don't accept all the parameters from
Amber6. I couldn't find a "changed since Amber6" chapter in the Amber7
manual (definitely something nice to have), so I made a *quick* (i.e.
don't believe everything listed !) check myself comparing the manuals.
Here's most of the parameters that changed:
-----------------------------------
Removed in Amber7: "-"
Changed in Amber7: "."
New in Amber 7: "+"
-TIMLIN
-NTX=7
+IMIN=5
.IWRAP
.NTWR
+NTAVE
-NTWXM
-NTWVM
-NTWEM
.NTWPRT
+IDECOMP
.IPOL
.NSNB
-GBPARM
-READRAD
-IGFREQ
.IGB
+INTDIEL
+EXTDIEL
+SALTCON
+RBORNSTAT
-N3B
-NION
-AT1(I)
-AT2(I)
-ACON(I)
-BETA3(I)
-GAMMA3(I)
+ITGTMD
+TGTRMSD
+TGTMDFRC
-NDFMIN
-NTCM
.NTT
+TEMP0LES
+VRAND
-NPSCAL
+PLEVEL
+JTASTW
-A, B, C
-ALPHA, BETA, GAMMA
-ISCHRGD
+FRAMEON
+CHNGMASK
-DIPTEMP0
+DIPTOL
+SCALDIP
+ICFE
+CLAMBDA
+KLAMBDA
Section Two:
.TAUTP
Section Four:
+IXPK
+NXPK
Section Seven:
-FJ
-DFAC_AL
+GIGJ
+DIJ
+DCUT
+FREEZEMOL
---------------------------------------
Hope this helps.
Regards,
Tormod
------------------------------------------------------
Tormod Skauge, PhD-student Biophysical Chemistry
Dep. of Chemistry, Univ. of Bergen
Tel: +47-55588220, Fax: +47-55589490
-----------------------------------------------------
Received on Tue Feb 25 2003 - 15:53:00 PST
