Dear Amber Developers
I was trying to calculate energy with esander module of CPPTRAJ 16.14 and
encounter with the following error.
esander by default taking igb=0 when I am giving gbsa 1
parm zinc.parm7
trajin zinc.nc
autoimage
center :1-397 mass origin
image origin center familiar
esander Zinc out zincE.dat *gbsa 1*
Writing topology 0 (zinc.parm7) to 'CpptrajEsander.parm7' with format Amber
Topology
Warning: 'ntb' not specified; setting to 1 based on box type 'Orthogonal'
Warning: 'cut' not specified; setting to 8.0 based on 'ntb'
SANDER INPUT OPTIONS:
extdiel= 78.50 intdiel= 1.00 rgbmax= 25.00 saltcon= 0.00
cut= 8.00
dielc= 1.00 rdt= 0.00 fswitch= -1.00 *igb= 0 *
alpb= 0
gbsa= 1 ntb= 1 lj1264= -1 ipb= 0
inp= 2
vdwmeth= 1 ew_type= 0 ifqnt= 0 jfastw= 0
ntf= 2
ntc= 2
GB/SA calculation is performed only when* igb>0*
Warning: Action [esander] failed, frame 0.
0% 10% 20% 31% 41% 51% 61% 71% 82% 92% 100% Complete.
Thanks & regards
Rahman
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*M*d* H*omaidur* R**ahman *( Research Scholar )
Lab No. 510, Computational Biophysics Lab.
Department of Biotechnology
Indian Institute of Technology-Madras
Chennai-600 036, India
*Mobile No = +91- 7845991785 <%2B91-%207845991785>*
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Received on Tue Oct 18 2016 - 05:00:03 PDT
