AMBER Archive (2007)

Subject: AMBER: Problem while carrying out minimisation of drug molecule using sander

From: Anju Sharma (anju.020384_at_gmail.com)
Date: Sun Aug 05 2007 - 22:51:11 CDT

Hello Sir,

I have corrected my Pdb file for drug and now able to save its .top and .crd
file. Now when i carried out minimisation of it i got following message:
------------------------------------------------------------------------------------------------------------------------------------
[root_at_amber MTX]# /usr/local/amber8/exe/sander -O -i
/usr/local/Anju/Project/MTX/mtx_vac_init_min.in -o
/usr/local/Anju/Project/MTX/mtx_vac_init_min.out -c
/usr/local/Anju/Project/MTX/mtx_vac.inpcrd -p
/usr/local/Anju/Project/MTX/mtx_vac.prmtop -r
/usr/local/Anju/Project/MTX/mtx_vac_init_min.rst
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 9, file
/usr/local/Anju/Project/MTX/fort.9
Image PC Routine Line Source
sander 0819EF18 Unknown Unknown Unknown
sander 0819D6B1 Unknown Unknown Unknown
sander 081728CA Unknown Unknown Unknown
sander 0813D5DE Unknown Unknown Unknown
sander 08152633 Unknown Unknown Unknown
sander 080D6012 Unknown Unknown Unknown
sander 080D27E4 Unknown Unknown Unknown
sander 080D17D4 Unknown Unknown Unknown
sander 080A4B37 Unknown Unknown Unknown
sander 08071C50 Unknown Unknown Unknown
sander 08071962 Unknown Unknown Unknown
sander 0804822A Unknown Unknown Unknown
sander 081A8FF8 Unknown Unknown Unknown
sander 08048121 Unknown Unknown Unknown
[root_at_amber MTX]#
---------------------------------------------------------------------------------------------------------------------
Please explain this above error message and how to rectify it.

Regards, 

-- 
Anju Sharma
Project Fellow,
NIT, Hamirpur (H.P.)

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu