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<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>Dear GROMACS users,<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>I am trying to run md of a protein with a non-standard
residue.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>It was fine up until I ran mdrun with pr.mdp, where I
received a LINCS warning after 20 steps (0.042 ps).<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>Step 21, time 0.042 (ps) LINCS WARNING<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>relative constraint deviation after LINCS:<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>max 236965036032.000000 (between atoms 261 and 262) rms
7344678400.000000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>bonds that rotated more than 30 degrees:<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> atom 1 atom 2 angle previous,
current, constraint length<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 250
252 70.2 0.1331
0.0388 0.1330<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 252 253
133.7 0.1000 0.1070
0.1000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 252 254
113.7 0.1471 584679.3560 0.1470<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 254
255 99.1 0.1531
4371462.3199 0.1530<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 254 268
113.2 0.1531 584679.3412 0.1530<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 255 256
104.0 0.1531 14918575.9155
0.1530<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 256
257 94.1 0.1391
71642892.3147 0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 256 259
118.9 0.1391 9989150.8212
0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 257
258 94.7 0.1090
53680649.8250 0.1090<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 257
261 92.0 0.1391
165281594.0708 0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 259 260
167.3 0.1090 3058365.4015
0.1090<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 259 263
102.7 0.1391 23632615.9567
0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 261
262 90.0 0.1090
25829189100.6878 0.1090<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 261
265 93.5 0.1391
151539192.8914 0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 263 264
102.7 0.1090 23369011.4797
0.1090<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 263
265 99.0 0.1391
51420376.9215 0.1390<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 265
266 96.0 0.1361
61029666.4858 0.1360<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 266
267 93.3 0.1000
22670607.4602 0.1000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 268 269
123.5 0.1230 0.1132 0.1230<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 268
270 89.0 0.1331
0.0916 0.1330<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 270
271 32.2 0.1000
0.1280 0.1000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'> 270
272 32.3 0.1471
0.1820 0.1470<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>I looked up the mailing list and found discussion about
this subject but there appears to be no conclusions.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>Any suggestions would be greatly appreciated.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>Sanghwa Han<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'><o:p> </o:p></span></font></p>
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