Dear all,
I got the limit message when I tried to do multi-conformer resp fitting
-----------------------------------------------------
Reading input for molecule 4 weight: 1.000
MFX_complex
Total charge (ich): 1
Number of centers:136
ERROR: more than 500 centers
-----------------------------------------------------
I've no idea if it doesn't conform to a good fitting or
others like hardware. If possible, is it correct to
simply modify the 'maxq' parameter in resp.f?
Thank you for your help.
Best Regards,
sychen.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Nov 05 2003 - 13:53:02 PST
