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On 14/11/2011 9:08 PM, radhika jaswal wrote:
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cite="mid:1321265312.90291.YahooMailNeo@web94809.mail.in2.yahoo.com"
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<div style="font-family: 'times new roman', 'new york', times,
serif; font-size: 12pt; ">Hiii All...</div>
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<div><font class="Apple-style-span" face="'times new roman',
'new york', times, serif" size="3">I want to do </font><font
class="Apple-style-span" face="'times new roman', 'new
york', times, serif">steepest</font><font
class="Apple-style-span" face="'times new roman', 'new
york', times, serif" size="3"> descent
energy minimization for molecule Bromobenzisoxazolone
Barretin, I have all the required files like.itp and .gro.
Also, changed force field from ffG43a1 to ffgmx but no use.
Same error of Atomtype 'CR' not found, is coming again n
again. Please suggest me possible corrections.</font></div>
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Having the files is just not enough - they've got to have
contents that make sense in the context of the force field. You
need to find a force field whose atom types include suitable
models for this compound. The .itp needs to be generated for the
force field. So wherever you sourced these files determines the
force field.<br>
<br>
Mark<br>
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