AMBER Archive (2003)

Subject: Re: A question about AMBER, leaprc.ff02EP

From: yuming chen (c_yuming_at_hotmail.com)
Date: Wed May 14 2003 - 05:45:11 CDT

Dear David
Thank you for your reply. My procedure is list below:
1, $AMBERHOME/exe/xleap -s -f leaprc.ff02EP
2, verbosity = 2
3, logfile = xxxx.log
4, loadoff = TIP4P.lib
5, xxxx = loadpdb xxxxx.pdb
6, charge xxxx
7, solvatebox xxxx TIP4PBOX 12
8, addions xxxx Cl- 1
9, check xxxx
    then the xleap will list a lot of "warings" and "couldn't find the
potential of EP and OW"
10, saveamberparmpol xxxx xxxx.top xxxx.crd
    the xleap will list a lot of "warings" and "couldn't find the potential
of EP and OW" again
11, quit
then I found that the xxxx.top is a empty file.
So, I tried again and replace the all TIP4P with POL3. then everything is
smooth.
I'll follow your advice and do it again.
thank you

Yuming

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