[gmx-users] Re:gmx-users Digest, Vol 64, Issue 126

[zhangjianguo2002]

Thanks,Mark
 I have  read section 6.7 of the version 4.0 ,I find that somethings different from the manual of version 3.3, in version 4.0, the f' replaces f'',that means that column is the first derivative of the potential,that is force,am I right?




>zhangjianguo2002?wrote:
>>?Dear,
>>??
>>????I?am?trying?to?do?CG?simulation,so?I?need?a?table?potential?as?manual?says,?but?it?seem?that?it?is?too?complicated?for?me?to?make?a?7?columns?table,I?have?see?some?suggestion?in?the?user-mails,but??I?am?still?not?understanding?them?clearly,what?I?have?done?as?follows,I?have?transfered?lJ-96?potential?into?table?potential?directly,but?the?table?only?two?columns?are?zeroes,they?are?the?first?columns?x,and?the?fourth?columns?g(x),that?is?the?potential?value?of?LJ-96?according?to?x,?I?want?someone?to?help?me?to?check?my?works?directly,?thanks?in?advance!
>
>You?need?to?read?section?6.7?thoroughly,?particularly?the?last?few?
>sentences?of?6.7.2.?Columns?of?zeroes?aren't?accepted?for?some?reason.
>
>Another?way?to?generate?template?table?files?is?with?mdrun?-debug?on?a?
>suitably?similar?system.
>
>Mark
>
>>?**********************
>>?[?defaults?]?????
>>?;?nbfunc????????comb-rule???????gen-pairs???????fudgeLJ?fudgeQQ
>>???1?????????????1???????????????no??????????????1.0?????1.0
>>?[?atomtypes?]
>>?;???type??????mass????charge????ptype???????c6????????????c12
>>?????C????????6????0??????????A???????????1.00??????????0.0000
>>?
>>??
>>?part?of?table:
>>??
>>?????0.36???0??0????0.65757??????0?????0?????0
>>?????0.362??0??0????0.53518??????0?????0?????0
>>?????0.364??0??0????0.42386??????0?????0?????0
>>?????0.366??0??0????0.32271??????0?????0?????0
>>?????0.368??0??0????0.23088??????0?????0?????0
>>?????0.37???0??0????0.14758??????0?????0?????0
>>?????0.372??0??0????0.07213??????0?????0?????0
>>?????0.374??0??0????0.00385??????0?????0?????0
>>?????0.376??0??0????-0.05783?????0?????0?????0
>>?????0.378??0??0????-0.11347?????0?????0?????0
>>?????0.38???0??0????-0.16358?????0?????0?????0
>>??
>>?Best?
>>??
>>??Jianguo
>>?
>>?
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