Dear All,
I am running mmpbsa to calculate free binding energy of my system ( 26349
atoms cover with water box). After running I get the following errors.
Warning: RADIUS_SET cannot be found in your prmtop files!
FATAL: allocation failure in vector()
Error: error during mmpbsa_py_nabnmode calculations!
This is my mmpbsa.in file, calculation was preformed with 100 frames from a
500-frame production file
mmpbsa
&general
startframe=400, endframe=500, verbose=1,
/
&pb
istrng=0.100,
/
&nmode
nmstartframe=5, nmendframe=20, nminterval=2,
maxcyc=50000, drms=0.4,
/
I have never met such a problem before. What should I do now to fix it?
Please give me some suggestions
Thank you very much
Phuc
--
Thank you very much
I am looking forward to hearing from you
Best wishes,
Nguyen Ngoc Hong Phuc
Email: phucnguyen20072.gmail.com
Mobile phone: +84 984620799
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 16 2011 - 01:30:03 PDT
