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aioroslove

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] linux shellÑ­»·µÄÎÊÌâ ÒÑÓÐ2È˲ÎÓë

ÇëÎÊ´ó¼Ò£¬ÔÚshell shÀïµÄ³ÌÐòÈçÏ£º
#!/bin/bash
for R in "H2orbit.gjf"
do
R=1
while (( R<=10 ))
do
g09 < H2orbit.gjf > ${R}.out&
R=$(($R+1))
done
done



H2orbit.gjf¾ÍÊÇ»­¹ìµÀµÄ£¬µ«ÊÇÔÚgjfÎļþÀï±ØÐë¸ø¶¨RµÄÖµ£¬ÕâÑùÒ»À´whileÑ­»·Ã»Æðµ½×÷ÓÃÁË Ã¿´Îg09µÄ¶¼ÊÇÔ­À´µÄÎļþ£¬ÇëÎÊÒªÈçºÎÐ޸IJÅÄÜÔÚ²»Í¬µÄRÖµ´¦Éú³É¹ìµÀÐÅÏ¢£¿£¿£¿


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» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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jerkwin

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gkf¸ß: ½ð±Ò+2 2014-03-27 09:28:37
ÄãÒª°ÑgifÀïÃæµÄRÌæ»»³ÉÐèÒªµÄÖµ°¡
ÓÃsed¾Í¿ÉÒÔÁË
2Â¥2014-03-26 22:55:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ChemiAndy

ľ³æ (ÕýʽдÊÖ)


¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
aioroslove: ½ð±Ò+10, ¡ïÓаïÖú, лл ²»¹ýÎÒÒѾ­ÓÃsed½â¾öÁË 2014-03-27 09:03:35
gkf¸ß: ½ð±Ò+2 2014-03-27 09:28:49
Try this...
CODE:
#!/bin/bash

for (( R=1; R<=10; R++))
do

cat > run_$R.gjf << EOF
%chk=run_$R.chk
# B3LYP/aug-cc-pvdz

Just for example ...

0 1
H
H 1 $R

EOF

g09 run_$R.gjf run_$R.out

done

ÉÏÃæÖ»ÊǾÙÀý£¬Êµ¼ÊÔËÐлá³ö´í£¬ÒòΪbond Length±äÁ¿±ØÐëΪʵÊý¶ø·ÇÕûÊý¡£
3Â¥2014-03-27 01:46:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aioroslove

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by jerkwin at 2014-03-26 22:55:38
ÄãÒª°ÑgifÀïÃæµÄRÌæ»»³ÉÐèÒªµÄÖµ°¡
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