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Dear Amber users,
I am trying to minimize H positions and fix heavy atoms (no solvent) with
input file
---------------------------------------
minimization to fix up hydrogen positions
&cntrl
imin = 1,
maxcyc = 6000,
ncyc = 3000,
ntr = 1,
ntb = 0,
igb = 2,
&end
Restrain the heavy atoms I
5000.0
FIND
* CT * *
* C * *
* CA * *
* CM * *
* CC * *
* CW * *
* CR * *
* CB * *
* CN * *
SEARCH
RES 1 198
END
Restrain the heavy atoms II
5000.0
FIND
* O2 * *
* OH * *
* O * *
* NA * *
* N* * *
* N2 * *
* N3 * *
* NA * *
* S * *
END
SEARCH
RES 1 198
Restrain the heavy atoms III
5000.0
FIND
* SH * *
END
END
------------------------
I got error message as
| Reading &cntrl namelist w/ machine lib
This seems that amber doesn't recognize some input parameter. I am using
amber4.1 and as I read in manual, variable IGB is no longer support. Could
anyone please tell me how to set parameter instead of IGB?
Thank you very much in advance.
Hungie
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Received on Mon Sep 10 2001 - 05:03:26 PDT
