| ²é¿´: 1289 | »Ø¸´: 2 | ||
lzq617217616Ìú³æ (СÓÐÃûÆø)
|
[ÇóÖú]
Amorphous Cell ½¨²»Á˺Ð×Ó°¡£¡£¡
|
![]() ![]() Amorphous Cell ½¨²»Á˺Ð×Ó°¡£¡£¡ Ò»µãconstruct¾Íʧ°Ü°¡ £¡£¡ ¾ÍÊǽ¨×î¼òµ¥µÄË®·Ö×ÓҲʧ°Ü°¡£¡£¡ my $failed; my $numFrames = $trj->NumFrames; for(my $frame = 1; $frame <= $numFrames && !defined $failed; $frame++) { $trj->CurrentFrame = $frame; my $doc = Documents->New("temp.xsd" ;$doc->CopyFrom($xtd); if ( $doRefine ) { eval { print "Refining frame $frame of $numFrames..."; $dynamics->Run($doc,$dynamicsSettings)->Trajectory->Delete; }; $failed = ($@) ? $@ : undef; my $status = (defined $failed) ? "failed" : "OK"; print "$status\n"; } $trjNew->AppendFramesFrom($doc); $doc->Discard; } $xtdNew->Export("$Args{JobDir}/$Args{Structure}.xtd" ;die $failed if defined $failed; print "Refinement finished successfully" if $doRefine; |
» ²ÂÄãϲ»¶
341Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑоÀú
ÒѾÓÐ8È˻ظ´
293Çóµ÷¼Á
ÒѾÓÐ12È˻ظ´
070300»¯Ñ§319Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
268Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
301Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
0703»¯Ñ§336·ÖÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
301Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
²ÄÁÏר˶306Ó¢Ò»Êý¶þ
ÒѾÓÐ9È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
xujc1983
ľ³æ (ÖøÃûдÊÖ)
¿à±ÆÇཷһö
- 1STÇ¿Ìû: 1
- Ó¦Öú: 71 (³õÖÐÉú)
- ½ð±Ò: 2065.3
- É¢½ð: 2373
- ºì»¨: 18
- Ìû×Ó: 1096
- ÔÚÏß: 575Сʱ
- ³æºÅ: 285496
- ×¢²á: 2006-10-14
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
2Â¥2015-09-06 13:37:25
hooge
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1790.1
- É¢½ð: 236
- ºì»¨: 1
- Ìû×Ó: 975
- ÔÚÏß: 135.1Сʱ
- ³æºÅ: 89636
- ×¢²á: 2005-08-29
- רҵ: ½ðÊô²ÄÁϵÄÁ¦Ñ§ÐÐΪ

3Â¥2022-02-13 16:13:14














;
»Ø¸´´ËÂ¥
